CAS号:--- - (1R,2S,3S,6S,7S,8R,9R)-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1'R,2'R,13'S,18'S,20'R,21'R,24'S,28'S,29'R,31'R)-18'-phenylspiro[cyclopentane-1,23'-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-yne]-29'-yl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one-科华智慧

1. 主信息

英文名:	(1R,2S,3S,6S,7S,8R,9R)-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1'R,2'R,13'S,18'S,20'R,21'R,24'S,28'S,29'R,31'R)-18'-phenylspiro[cyclopentane-1,23'-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-yne]-29'-yl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
中文名:	-
CAS编号:	-
化学分子式：	C₈₁H₉₆O₇
化学分子量：	1181.6 g/mol
SMILES：	C[C@H](CCCC1=CC=CC=C1)CC[C@@H]([C@]23[C@H](CC[C@@]([C@@H]2[C@H]4C[C@@]([C@@]3(CCC5=CC(=O)OC5)O)(C#CCCC(=O)O4)C)(C)[C@@H]6C[C@H]7C8=CC=CC9=C8C1=C(C=C9)[C@H]2CCCC[C@@]2(C[C@@H]2[C@@H]1[C@@]71C[C@@H]6C#CC[C@@H]3C[C@]2(C1)CC31CCCC1)C1=CC=CC=C1)O)O
来源：	-
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2S,3S,6S,7S,8R,9R)-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1'R,2'R,13'S,18'S,20'R,21'R,24'S,28'S,29'R,31'R)-18'-phenylspiro[cyclopentane-1,23'-nonacyclo[19.10.1.11,28.121,24.02,20.03,12.04,9.05,31.013,18]tetratriaconta-3(12),4(9),5,7,10-pentaen-26-yne]-29'-yl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

4.2 InChl

InChI=1S/C81H96O7/c1-52(19-16-22-53-20-6-4-7-21-53)31-34-66(82)81-67(83)36-41-75(3,73(81)65-48-74(2,37-12-11-30-68(84)88-65)80(81,86)42-35-54-43-69(85)87-49-54)62-44-63-59-28-18-23-55-32-33-60-61-29-10-13-40-78(61,57-25-8-5-9-26-57)47-64-72(71(60)70(55)59)79(63)45-56(62)24-17-27-58-46-77(64,51-79)50-76(58)38-14-15-39-76/h4-9,18,20-21,23,25-26,28,32-33,43,52,56,58,61-67,72-73,82-83,86H,10-11,13-16,19,22,27,29-31,34-36,38-42,44-51H2,1-3H3/t52-,56+,58-,61-,62-,63+,64-,65-,66+,67+,72+,73+,74+,75+,77-,78-,79-,80-,81+/m1/s1

4.3 InChlKey

NJWXONMTIAZUEY-HPYNKSEUSA-N

4.4 Canonical SMILES

C[C@H](CCCC1=CC=CC=C1)CC[C@@H]([C@]23[C@H](CC[C@@]([C@@H]2[C@H]4C[C@@]([C@@]3(CCC5=CC(=O)OC5)O)(C#CCCC(=O)O4)C)(C)[C@@H]6C[C@H]7C8=CC=CC9=C8C1=C(C=C9)[C@H]2CCCC[C@@]2(C[C@@H]2[C@@H]1[C@@]71C[C@@H]6C#CC[C@@H]3C[C@]2(C1)CC31CCCC1)C1=CC=CC=C1)O)O

4.5 lsomeric SMILES

4.6 SDF文件

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

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5.4 红外光谱(IR)

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5.5 紫外/可见光谱(UV/Vis)

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型