CAS号:--- - (1S,2S,3R,3'S,4R,5R,6R,8S,9R,14R,15S,16R,26S,28S,31R,32S,34R,35S,37R,39S,42S,45R,46S,51S,54R,55S,56R,59R)-3'-benzyl-2,4,5,6-tetrahydroxy-19-(hydroxymethyl)-55-methyl-16-(methylamino)-12-oxo-39-phenylspiro[13,60-dioxa-48,49-dithiapentadecacyclo[44.12.2.13,56.18,15.151,54.02,32.05,31.06,28.09,28.010,14.018,23.034,42.034,59.035,45.037,42]trihexaconta-10,18(23),19,21-tetraen-24-yne-26,1'-cyclopentane]-32-carbaldehyde-科华智慧

1. 主信息

英文名:	(1S,2S,3R,3'S,4R,5R,6R,8S,9R,14R,15S,16R,26S,28S,31R,32S,34R,35S,37R,39S,42S,45R,46S,51S,54R,55S,56R,59R)-3'-benzyl-2,4,5,6-tetrahydroxy-19-(hydroxymethyl)-55-methyl-16-(methylamino)-12-oxo-39-phenylspiro[13,60-dioxa-48,49-dithiapentadecacyclo[44.12.2.13,56.18,15.151,54.02,32.05,31.06,28.09,28.010,14.018,23.034,42.034,59.035,45.037,42]trihexaconta-10,18(23),19,21-tetraen-24-yne-26,1'-cyclopentane]-32-carbaldehyde
中文名:	-
CAS编号:	-
化学分子式：	C₈₀H₉₉NO₉S₂
化学分子量：	1282.8 g/mol
SMILES：	C[C@@H]1[C@@H]2CC[C@@H](C2)CSSC[C@@H]3[C@@H]4CC[C@@]56CC[C@@H](C[C@@H]5C[C@@H]4[C@]67C[C@@]8([C@H]9CC[C@]24C[C@@]5(CC[C@H](C5)CC5=CC=CC=C5)C#CC5=C(C[C@H]([C@@H]6C[C@H]([C@@H]2C2=CC(=O)O[C@H]62)C[C@@]4([C@@]9([C@@H]([C@@H]2[C@@]8([C@H]([C@H]7O3)CC[C@@H]1C2)O)O)O)O)NC)C(=CC=C5)CO)C=O)C1=CC=CC=C1
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

(1S,2S,3R,3'S,4R,5R,6R,8S,9R,14R,15S,16R,26S,28S,31R,32S,34R,35S,37R,39S,42S,45R,46S,51S,54R,55S,56R,59R)-3'-benzyl-2,4,5,6-tetrahydroxy-19-(hydroxymethyl)-55-methyl-16-(methylamino)-12-oxo-39-phenylspiro[13,60-dioxa-48,49-dithiapentadecacyclo[44.12.2.13,56.18,15.151,54.02,32.05,31.06,28.09,28.010,14.018,23.034,42.034,59.035,45.037,42]trihexaconta-10,18(23),19,21-tetraen-24-yne-26,1'-cyclopentane]-32-carbaldehyde

4.2 InChl

InChI=1S/C80H99NO9S2/c1-46-52-17-16-49(31-52)41-91-92-42-66-58-23-28-74-27-22-54(50-12-7-4-8-13-50)32-57(74)35-63(58)77(74)44-76(45-83)67-24-29-75-43-73(25-20-48(38-73)30-47-10-5-3-6-11-47)26-21-51-14-9-15-55(40-82)59(51)36-65(81-2)60-33-56(69(75)61-37-68(84)90-70(60)61)39-78(75,86)80(67,88)71(85)64-34-53(46)18-19-62(72(77)89-66)79(64,76)87/h3-15,37,45-46,48-49,52-54,56-58,60,62-67,69-72,81-82,85-88H,16-20,22-25,27-36,38-44H2,1-2H3/t46-,48+,49+,52-,53-,54+,56+,57-,58-,60+,62+,63+,64-,65-,66-,67-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78-,79-,80-/m1/s1

4.3 InChlKey

JWJWFEZALVNAQS-WMCRTDDJSA-N

4.4 Canonical SMILES

C[C@@H]1[C@@H]2CC[C@@H](C2)CSSC[C@@H]3[C@@H]4CC[C@@]56CC[C@@H](C[C@@H]5C[C@@H]4[C@]67C[C@@]8([C@H]9CC[C@]24C[C@@]5(CC[C@H](C5)CC5=CC=CC=C5)C#CC5=C(C[C@H]([C@@H]6C[C@H]([C@@H]2C2=CC(=O)O[C@H]62)C[C@@]4([C@@]9([C@@H]([C@@H]2[C@@]8([C@H]([C@H]7O3)CC[C@@H]1C2)O)O)O)O)NC)C(=CC=C5)CO)C=O)C1=CC=CC=C1

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)

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5.2 ¹H核磁共振谱(¹H NMR)

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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