(5S,5aR,8aR,9R)-5-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-1'-methylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,4'-piperidine]-6-yl]oxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydron;chloride

分子结构分类

有机化合物 - 木脂素、新木脂素和相关化合物 - 木脂素内酯

中文名称

——

中文别名

——

英文名称

(5S,5aR,8aR,9R)-5-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-1'-methylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,4'-piperidine]-6-yl]oxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydron;chloride

英文别名

——

(5S,5aR,8aR,9R)-5-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-1'-methylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,4'-piperidine]-6-yl]oxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydron;chloride化学式

CAS

——

化学式

C33H40ClNO13

mdl

——

分子量

694.1

InChiKey

BDVVLVNGXLFJBB-NDCBBRKYSA-N

BEILSTEIN

——

EINECS

——

计算性质

辛醇/水分配系数(LogP)：

1.84
重原子数：

48
可旋转键数：

5
环数：

8.0
sp3杂化的碳原子比例：

0.61
拓扑面积：

164
氢给体数：

4
氢受体数：

14

同类化合物

鬼臼脂毒酮鬼臼毒素-4-O-葡萄糖苷鬼臼毒素鬼臼毒素表鬼臼毒素乙醚苦鬼臼毒素脱氧鬼臼毒素磷酸依托泊甙盾叶鬼臼素澳白木脂素2 澳白木脂素1 替尼泊苷托尼依托泊苷异苦鬼臼毒素去氧鬼臼毒素克立米星C 依托泊苷杂质B 依托泊苷他氟泊苷丙氨酸,N-(羧基甲基)-(9CI) alpha-盾叶鬼臼素 alpha-依托泊苷 alpha-依托泊苷 [(5R,5aR,8aR,9R)-9-(4-羟基-3,5-二甲氧基-苯基)-8-氧代-5a,6,8a,9-四氢-5H-异苯并呋喃并[5,6-f][1,3]苯并二氧戊环-5-基]丁酸酯 TOP-53二盐酸盐 NK-611盐酸盐 5,8,8a,9-四氢-9-羟基-5-(3,4,5-三甲氧基苯基)-(5R,5aR,8aR,9S)-呋喃并[3',4':6,7]萘并[2,3-d]-1,3-二氧杂环戊烯-6(5aH)-酮 4’-去甲鬼臼毒素 4’-去甲基表鬼臼毒素-Β-D-葡萄糖甙 4-{[(5S,5aS,8aR,9R)-9-(4-羟基-3,5-二甲氧苯基)-8-羰基-5,5a,6,8,8a,9-六氢呋喃并[3',4':6,7]萘并[2,3-d][1,3]二噁唑-5-基]氨基甲酰}苯基乙酸酯 4,6-O-苄叉-Β-D-葡萄糖甙鬼臼毒素 4'-去甲基表鬼臼毒素 4'-O-脱甲基-4-((4'-(1'-苯甲基哌啶基))氨基)-4-脱氧鬼臼毒 4 ’-去甲去氧鬼臼毒素 3-羟基-4H-吡喃-4-酮 3-氨基-N-[(5S,5aS,8aR,9R)-9-(4-羟基-3,5-二甲氧苯基)-8-羰基-5,5a,6,8,8a,9-六氢呋喃并[3',4':6,7]萘并[2,3-d][1,3]二噁唑-5-基]苯酰胺 2’-O-没食子酰基金丝桃甙 2(3H)-硫代酰苯,3-乙基二氢-3-(1-甲基乙基)-(9CI) 2'-氯依托泊苷 1-羟基-17-氧杂五环[6.6.5.0~2,7~.0~9,14~.0~15,19~]十九碳-2,4,6,9,11,13-六烯-16,18-二酮(non-preferredname) (8aR,9S)-9-[[(2R)-7,8-二羟基-2-(2-噻吩基)-4,4a,6,7,8,8a-六氢吡喃并[5,6-d][1,3]二恶英-6-基]氧基]-5-(3,4,5-三甲氧基苯基)-5a,8,8a,9-四氢-5H-异苯并呋喃并[6,5-f][1,3]苯并二氧戊环-6-酮 (5S,5aS,8aR,9R)-5-[(4-氟苯基)氨基]-9-(4-羟基-3,5-二甲氧基-苯基)-5a,6,8a,9-四氢-5H-异苯并呋喃并[5,6-f][1,3]苯并二氧戊环-8-酮 (5S,5aR,8aR,9R)-9-(4-羟基-3,5-二甲氧基-苯基)-5-(4-羟基苯基)硫烷基-5a,6,8a,9-四氢-5H-异苯并呋喃并[5,6-f][1,3]苯并二噁唑-8-酮 (5R,5aR,8aS,9S)-9-[(4-氨基苯基)氨基]-5-(4-羟基-3,5-二甲氧苯基)-5,8,8a,9-四氢呋喃并[3',4':6,7]萘并[2,3-d][1,3]二噁唑-6(5aH)-酮盐酸(1:1) (5R,5aR,8aR,9R)-9-羟基-10-甲氧基-5-(3,4,5-三甲氧基苯基)-5a,8,8a,9-四氢-5H-异苯并呋喃并[6,5-f][1,3]苯并二氧戊环-6-酮 (5R,5aR,8aR,9R)-9-[[(6R,7R,8R)-7,8-二羟基-2-(4-甲氧基苯基)-4,4a,6,7,8,8a-六氢吡喃并[5,6-d][1,3]二恶英-6-基]氧基]-5-(3,4,5-三甲氧基苯基)-5a,8,8a,9-四氢-5H-异苯并呋喃并[6,5-F][1,3]苯并二氧戊环-6-酮 (5R,5aR,8aR,9R)-9-[[(6R,7R,8R)-7,8-二羟基-2-(2-羟基苯基)-4,4a,6,7,8,8a-六氢吡喃并[5,6-d][1,3]二恶英-6-基]氧基]-5-(3,4,5-三甲氧基苯基)-5a,8,8a,9-四氢-5H-异苯并呋喃并[6,5-F][1,3]苯并二氧戊环-6-酮 (5R,5aR,8aR,9R)-8-羰基-9-(3,4,5-三甲氧苯基)-5,5a,6,8,8a,9-六氢呋喃并[3',4':6,7]萘并[2,3-d][1,3]二噁唑-5-基乙酸酯 (5R,5aR,8aR,9R)-5-(4-乙氧基-3,5-二甲氧基-苯基)-9-[(2R,3R,4S,5S,6R)-3,4,5-三羟基-6-(羟基甲基)四氢吡喃-2-基]氧基-5a,8,8a,9-四氢-5H-异苯并呋喃并[6,5-f][1,3]苯并二氧戊环-6-酮 (5R,5aR,8aR,9R)-5-(3,5-二甲氧基-4-丙氧基-苯基)-9-[(2R,3R,4S,5S,6R)-3,4,5-三羟基-6-(羟基甲基)四氢吡喃-2-基]氧基-5a,8,8a,9-四氢-5H-异苯并呋喃并[6,5-f][1,3]苯并二氧戊环-6-酮

(5S,5aR,8aR,9R)-5-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-1'-methylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,4'-piperidine]-6-yl]oxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydron;chloride

分子结构分类

计算性质

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