2,2,2-trichloroethyl N-[[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]carbamate | 308359-28-6

分子结构分类

有机化合物 - 苯类化合物 - 苯和取代衍生物

中文名称

——

中文别名

——

英文名称

2,2,2-trichloroethyl N-[[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]carbamate

英文别名

——

2,2,2-trichloroethyl N-[[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]carbamate化学式

CAS

308359-28-6

化学式

C₃₂H₃₅Cl₃N₄O₇

mdl

——

分子量

694.011

InChiKey

OOLXMNQXDWMLJS-XHVFSLISSA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

754.5±60.0 °C(Predicted)
密度：

1.49±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

5.5
重原子数：

46
可旋转键数：

8
环数：

6.0
sp3杂化的碳原子比例：

0.5
拓扑面积：

126
氢给体数：

2
氢受体数：

10

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	(2S)-2-amino-N-[[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide	308359-26-4	C₃₂H₃₉N₅O₆	589.692
——	(1R,2S,13R,15R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile	290813-44-4	C₂₉H₃₄N₄O₅	518.613
——	tert-butyl N-[(2S)-1-[[(1R,2S,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate	290813-42-2	C₃₆H₄₇N₅O₉	693.797
——	(2S)-N-[[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide	308359-27-5	C₃₉H₄₄N₆O₆S	724.881
——	tert-butyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-19-(methoxymethoxy)-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate	308359-25-3	C₃₆H₄₇N₅O₉	693.797
——	tert-butyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate	308359-24-2	C₃₄H₄₃N₅O₈	649.744
——	cyanosafracin B	——	C₂₉H₃₅N₅O₆	549.627

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	2,2,2-trichloroethyl N-[[(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]carbamate	308359-29-7	C₃₄H₃₉Cl₃N₄O₈	738.065
——	(1R,2S,13R,15R,16S)-13-(aminomethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile	236744-08-4	C₃₁H₃₈N₄O₆	562.666
他比特啶半合成中间体	(6aS,7R,13S,14R,16R)-6,6a,7,13,14,16-Hexahydro-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-(2-propen-1-yloxy)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile	236743-98-9	C₃₁H₃₇N₃O₇	563.651
——	[(1R,2S,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate	308359-30-0	C₅₁H₅₃Cl₃N₄O₁₀S	1020.43
——	ecteinascidin 770	114899-80-8	C₄₀H₄₂N₄O₁₀S	770.86
——	[(1R,2S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate	290813-46-6	C₄₈H₄₉Cl₃N₄O₁₁S	996.362
他比特啶	ecteinascidin 743	114899-77-3	C₃₉H₄₃N₃O₁₁S	761.85

反应信息

作为反应物：

描述：

2,2,2-trichloroethyl N-[[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]carbamate 在 bis-triphenylphosphine-palladium(II) chloride 4-二甲氨基吡啶、苯亚硒酸酐、三正丁基氢锡、溶剂黄146 、盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺、 N,N-二异丙基乙胺、锌、 sodium nitrite 作用下，以四氢呋喃、二氯甲烷、水、乙腈为溶剂，反应 19.33h，生成