3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol | 67-96-9

• 物质功能分类: 原料药 - 维生素类与矿物质类药 - 维生素AD类药
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
• CAS: 67-96-9
• 化学式: C₂₈H₄₆O
• 分子量: 398.7
• InChiKey: ILYCWAKSDCYMBB-UHFFFAOYSA-N

物化性质

• 熔点：
  116-120°C
• 比旋光度：
  D22 +97.5° (chloroform)
• 沸点：
  461.8°C (rough estimate)
• 密度：
  0.9678 (rough estimate)
• 溶解度：
  几乎不溶于水，易溶于丙酮和己烷，微溶于乙醇（96%）。
• 颜色/状态：
  Needles from 90% methanol
• 气味：
  ODORLESS
• 蒸汽压力：
  5.2X10-10 mm Hg at 25 °C (est)
• 旋光度：
  Specific Optical Rotation: +97.5 deg at 22 °C/D (chloroform)

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

ADMET

代谢

DHT3（维生素D3）经历25-羟基化反应，生成25-羟基二氢速甾醇3（25-OHDHT3），这看起来是DHT（二氢速甾醇）在肠道和骨骼中的活性形式。

DHT3 /vitamin D3/ undergoes 25-hydroxylation to yield 25-hydroxydihydrotachysterol3 (25-OHDHT3), which appears to be active form of DHT (dihydrotachysterol) in both intestine & bone.

来源:Hazardous Substances Data Bank (HSDB)

代谢

高比活度(14)C-和(3)H-标记的二氢速留醇被制备出来，并在佝偻病鸡和小鼠中研究了它们的代谢物。在最初的24小时内，约20%的二氢速留醇随胆汁排出，其中约50%为羧酸衍生物。尽管在所有组织中都检测到了极性代谢物，但没有观察到C-1位的羟基化。与胆钙化醇相比，在组织中检测到更大比例的母体类固醇及其25-OH衍生物，但在胆钙化醇的细胞内作用位点没有检测到单一代谢物。

High specific radioactivity (14)C- and (3)H-labeled dihydrotachysterol were prepared and their metabolites studied in rachitic chicks and rats. 20% dihydrotachysterol was excreted in the bile in the first 24 hours, about 50% as a carboxylic acid derivative. No hydroxylation at C-1 was observed, although polar metabolites were detected in all tissues. Larger proportions of the parent steroid and its 25-OH derivative were detected in tissues compared with cholecalciferol but no single metabolite was detected at the intracellular site of action of cholecalciferol.

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 相互作用

皮质类固醇抵消维生素D类似物的作用。/维生素D类似物/

Corticosteroids counteract the effects of vitamin D analogs. /Vitamin D analogs/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 相互作用

噻嗪类利尿剂和药理剂量的维生素D类似物在患有低甲状旁腺功能的病人中同时使用可能会导致高钙血症，这种情况可能是暂时的、自限性的，或者可能需要停止使用维生素D类似物。低甲状旁腺患者中由噻嗪类引起的高钙血症可能是由于骨骼中钙的释放增加所致。/维生素D类似物/

Concurrent administration of thiazide diuretics and pharmacologic doses of vitamin D analogs in patients with hypoparathyroidism may result in hypercalcemia which may be transient and self-limited or may require discontinuance of vitamin D analogs. Thiazide-induced hypercalcemia in hypoparathyroid patients is probably caused by increased release of calcium from bone. /Vitamin D analogs/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 相互作用

过度使用矿物油可能会干扰肠道对维生素D类似物的吸收。/维生素D类似物/

Excessive use of mineral oil may interfere with intestinal absorption of vitamin D analogs. /Vitamin D analogs/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 相互作用

奥利司他可能会导致脂肪溶性维生素，如维生素D类似物的胃肠道吸收减少。在任何奥利司他剂量和维生素D类似物给药之间（之前或之后）至少应间隔2小时……../维生素D类似物/

Orlistat may result in decreased GI absorption of fat-soluble vitamins such as vitamin D analogs. At least 2 hours should elapse between (before or after) any orlistat dose and vitamin D analog administration ... . /Vitamin D analogs/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 解毒与急救

药物治疗:立即停止服用维生素，低钙饮食，使用糖皮质激素，大量饮水。实验表明，氢化可的松可减少钙的吸收，在人身上它确实能更快地将升高的血浆钙浓度恢复正常。/维生素D/

EXPL THER: ... Immediate withdrawal of vitamin, low-calcium diet, administration of glucocorticoids, & generous intake of fluid. ... Hydrocortisone has been shown exptl to decrease calcium absorption, & in man it does cause more rapid reversion of elevated plasma calcium concentration to normal. /Vitamin D/

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

起效时间：高钙血症：数小时（最大效果在1到2周后）。

Onset of action: Hypercalcemic: Several hours (maximal after 1 to 2 weeks).

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

二氢速甾醇及其代谢物的主要排泄途径可能是分泌到胆汁中并通过粪便排出...二氢速甾醇也通过乳汁排出。

...Major path of elimination of dihydrotachysterol & its metabolites is probably secretion into bile & excretion in feces ... dihydrotachysterol /is also/ excreted in breast milk ...

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

作用持续时间：口服给药后：长达9周。

Duration of action: following oral administration: Up to 9 weeks.

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

维生素D的主要排泄途径是胆汁；只有很小一部分摄入剂量会出现在尿液中。

The primary route of excretion of vitamin D is the bile; only a small percentage of an administered dose is found in urine. /Vitamin D/

来源:Hazardous Substances Data Bank (HSDB)

安全信息

• 危险等级：
  6.1(b)
• 危险品标志：
  Xn
• 安全说明：
  S36
• 危险类别码：
  R22
• WGK Germany：
  3
• 海关编码：
  2936299055
• 危险品运输编号：
  UN 2811 6.1/PG 3
• 包装等级：
  III
• 危险类别：
  6.1(b)
• 储存条件：
  -20°C

SDS

---

Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Dihydrotachysterol
CAS-No. : 67-96-9
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

---

Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Oral (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful if swallowed.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H301 Toxic if swallowed.
Precautionary statement(s)
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R22 Harmful if swallowed.
S-phrase(s)
S36 Wear suitable protective clothing.
Other hazards - none

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
: 9,10-Secoergosta-5,7,22-trien-3β-ol
Synonyms
Formula : C28H46O
Molecular Weight : 398,66 g/mol
Component Concentration
Dihydrotachysterol
CAS-No. 67-96-9 -
EC-No. 200-672-7

---

Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
Weakness, Headache, Drowsiness, Nausea, Vomiting, Constipation.
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

---

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate
ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Recommended storage temperature: 2 - 8 °C
Specific end uses
no data available

---

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N99 (US) or type P2 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
no data available
Hazardous decomposition products
Other decomposition products - no data available

---

Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
LD50 Oral - mouse - 288 mg/kg
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
Reproductive toxicity - rat - Oral
Effects on Fertility: Pre-implantation mortality (e.g., reduction in number of implants per female; total
number of implants per corpora lutea).
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion Toxic if swallowed.
Skin
May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
Weakness, Headache, Drowsiness, Nausea, Vomiting, Constipation.
Additional Information
RTECS: WW0600000

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

---

Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

---

Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (Dihydrotachysterol)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (Dihydrotachysterol)
IATA: Toxic solid, organic, n.o.s. (Dihydrotachysterol)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

---

Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

制备方法与用途

二氢速心律失常是一种维生素D的合成类似物，可用于研究低钙血症（即血液中缺乏钙）和甲状旁腺功能减退（体内缺乏甲状旁腺激素）。[1][2]