CAS号:--- - (1S,13R,17R,19R,22S,28S,30R,31S,40S,42R,43S,46Z)-19-[3-[(4aR,10aR)-2,3,4,10a-tetrahydro-1H-phenanthren-4a-yl]phenyl]-8-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-7-(hydroxymethyl)-46-(1-hydroxypropan-2-ylidene)-1-methyl-2,10,14,44-tetraoxaundecacyclo[24.16.6.228,32.123,27.03,12.06,11.013,43.017,22.030,42.031,40.034,39]henpentaconta-3(12),4,6(11),7,20,23(51),24,26,32,34,36,38-dodecaene-9,15,45-trione-科华智慧

1. 主信息

英文名:	(1S,13R,17R,19R,22S,28S,30R,31S,40S,42R,43S,46Z)-19-[3-[(4aR,10aR)-2,3,4,10a-tetrahydro-1H-phenanthren-4a-yl]phenyl]-8-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-7-(hydroxymethyl)-46-(1-hydroxypropan-2-ylidene)-1-methyl-2,10,14,44-tetraoxaundecacyclo[24.16.6.228,32.123,27.03,12.06,11.013,43.017,22.030,42.031,40.034,39]henpentaconta-3(12),4,6(11),7,20,23(51),24,26,32,34,36,38-dodecaene-9,15,45-trione
中文名:	-
CAS编号:	-
化学分子式：	C₇₇H₈₀O₁₁
化学分子量：	1181.4 g/mol
SMILES：	C/C(=C/1\CCC2=C3C=C(C=C2)[C@@H]4C=C[C@@H](C[C@@H]4CC(=O)O[C@H]5[C@@H]([C@]([C@@H]6C[C@H]7[C@@H]8[C@H]6C[C@@H]3CCC8=CC9=CC=CC=C79)(OC2=C5C3=C(C=C2)C(=C(C(=O)O3)[C@H](CCO)COC)CO)C)OC1=O)C1=CC(=CC=C1)[C@@]12CCCC[C@@H]1C=CC1=CC=CC=C21)/CO
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,13R,17R,19R,22S,28S,30R,31S,40S,42R,43S,46Z)-19-[3-[(4aR,10aR)-2,3,4,10a-tetrahydro-1H-phenanthren-4a-yl]phenyl]-8-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-7-(hydroxymethyl)-46-(1-hydroxypropan-2-ylidene)-1-methyl-2,10,14,44-tetraoxaundecacyclo[24.16.6.228,32.123,27.03,12.06,11.013,43.017,22.030,42.031,40.034,39]henpentaconta-3(12),4,6(11),7,20,23(51),24,26,32,34,36,38-dodecaene-9,15,45-trione

4.2 InChl

InChI=1S/C77H80O11/c1-43(40-79)56-26-23-44-18-19-49-36-60(44)50-20-21-51-34-48-12-4-6-16-58(48)61-39-65(62(37-50)68(51)61)76(2)73(87-74(56)82)72(70-66(88-76)29-28-59-63(41-80)69(75(83)86-71(59)70)52(30-32-78)42-84-3)85-67(81)38-53-33-47(24-27-57(49)53)46-13-10-15-55(35-46)77-31-9-8-14-54(77)25-22-45-11-5-7-17-64(45)77/h4-7,10-13,15-19,22,24-25,27-29,34-36,47,50,52-54,57,61-62,65,68,72-73,78-80H,8-9,14,20-21,23,26,30-33,37-42H2,1-3H3/b56-43-/t47-,50-,52+,53+,54+,57-,61+,62-,65+,68+,72+,73-,76-,77+/m0/s1

4.3 InChlKey

XELWPABPWPOZKB-AEAXANBFSA-N

4.4 Canonical SMILES

C/C(=C/1\CCC2=C3C=C(C=C2)[C@@H]4C=C[C@@H](C[C@@H]4CC(=O)O[C@H]5[C@@H]([C@]([C@@H]6C[C@H]7[C@@H]8[C@H]6C[C@@H]3CCC8=CC9=CC=CC=C79)(OC2=C5C3=C(C=C2)C(=C(C(=O)O3)[C@H](CCO)COC)CO)C)OC1=O)C1=CC(=CC=C1)[C@@]12CCCC[C@@H]1C=CC1=CC=CC=C21)/CO

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