CAS号:--- - 2-[(1R,3S,20R,21S,25S,29R,53R,59S)-53-(hydroxymethyl)-44-(4-hydroxyphenyl)-48-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-49-methoxy-29-methyl-46-oxo-43,51-dioxa-31,61,64-triazahexadecacyclo[30.26.6.23,6.218,25.255,58.130,33.134,38.01,21.03,20.04,17.05,14.07,12.025,29.041,50.042,47.059,64]doheptaconta-4(17),5,7,9,11,13,15,18,30(68),32,34,36,38(67),41,44,47,49,55,57,65-icosaen-22-yn-56-yl]guanidine-科华智慧

1. 主信息

英文名:	2-[(1R,3S,20R,21S,25S,29R,53R,59S)-53-(hydroxymethyl)-44-(4-hydroxyphenyl)-48-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-49-methoxy-29-methyl-46-oxo-43,51-dioxa-31,61,64-triazahexadecacyclo[30.26.6.23,6.218,25.255,58.130,33.134,38.01,21.03,20.04,17.05,14.07,12.025,29.041,50.042,47.059,64]doheptaconta-4(17),5,7,9,11,13,15,18,30(68),32,34,36,38(67),41,44,47,49,55,57,65-icosaen-22-yn-56-yl]guanidine
中文名:	-
CAS编号:	-
化学分子式：	C₈₈H₈₆N₆O₈
化学分子量：	1355.7 g/mol
SMILES：	C[C@@]12CCC[C@@]13CCC4=C[C@@H]5[C@@H](C#CC3)[C@@]6(C[C@@]57CCC8=C9C7=C4C=CC9=CC1=CC=CC=C81)[C@H]1CNCCN1C1=C(C=C2N1)C1=CC=CC(=C1)CCC1=C2C(=C(C(=C1OC[C@H](CC1=C(C=C6C=C1)N=C(N)N)CO)OC)OCC[C@H](/C=C/C1=CC=CC=C1)O)C(=O)C=C(O2)C1=CC=C(C=C1)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

2-[(1R,3S,20R,21S,25S,29R,53R,59S)-53-(hydroxymethyl)-44-(4-hydroxyphenyl)-48-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-49-methoxy-29-methyl-46-oxo-43,51-dioxa-31,61,64-triazahexadecacyclo[30.26.6.23,6.218,25.255,58.130,33.134,38.01,21.03,20.04,17.05,14.07,12.025,29.041,50.042,47.059,64]doheptaconta-4(17),5,7,9,11,13,15,18,30(68),32,34,36,38(67),41,44,47,49,55,57,65-icosaen-22-yn-56-yl]guanidine

4.2 InChl

InChI=1S/C88H86N6O8/c1-85-33-10-35-86(85)34-9-17-69-70-44-58(30-36-86)65-29-23-60-43-57-14-6-7-16-64(57)66-31-37-87(70,78(65)76(60)66)51-88(69)61-24-20-59(71(45-61)92-84(89)90)42-54(49-95)50-101-80-67(28-19-53-13-8-15-56(41-53)68-46-74(85)93-83(68)94-39-38-91-48-75(88)94)79-77(72(98)47-73(102-79)55-21-26-62(96)27-22-55)81(82(80)99-2)100-40-32-63(97)25-18-52-11-4-3-5-12-52/h3-8,11-16,18,20-27,29,41,43-47,54,63,69-70,75,91,93,95-97H,10,19,28,30-40,42,48-51H2,1-2H3,(H4,89,90,92)/b25-18+/t54-,63+,69-,70-,75-,85+,86+,87+,88+/m1/s1

4.3 InChlKey

QPLNSSQVYIDZLK-FACQFJSHSA-N

4.4 Canonical SMILES

C[C@@]12CCC[C@@]13CCC4=C[C@@H]5[C@@H](C#CC3)[C@@]6(C[C@@]57CCC8=C9C7=C4C=CC9=CC1=CC=CC=C81)[C@H]1CNCCN1C1=C(C=C2N1)C1=CC=CC(=C1)CCC1=C2C(=C(C(=C1OC[C@H](CC1=C(C=C6C=C1)N=C(N)N)CO)OC)OCC[C@H](/C=C/C1=CC=CC=C1)O)C(=O)C=C(O2)C1=CC=C(C=C1)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)

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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