CAS号:--- - (1S,4S,6S,9R,10S,19S,20S,21R,24S,25R,26S,27R,28R,30R,31R,34S,38R,41R,42S)-31-[(1R,2R,3S,4S)-4-amino-2,4-dihydroxy-1-(1H-imidazol-5-yl)-3-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]butyl]-42-cyclopentyl-27-hydroxy-6,25-bis(hydroxymethyl)-6,20,21,25-tetramethyl-33-oxo-26-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-12,14,16,32-tetrazadecacyclo[22.16.2.03,20.04,9.010,19.013,17.021,41.028,42.030,34.034,38]dotetraconta-2,13(17),14-trien-39-yne-9-carboxylic acid-科华智慧

1. 主信息

英文名:	(1S,4S,6S,9R,10S,19S,20S,21R,24S,25R,26S,27R,28R,30R,31R,34S,38R,41R,42S)-31-[(1R,2R,3S,4S)-4-amino-2,4-dihydroxy-1-(1H-imidazol-5-yl)-3-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]butyl]-42-cyclopentyl-27-hydroxy-6,25-bis(hydroxymethyl)-6,20,21,25-tetramethyl-33-oxo-26-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-12,14,16,32-tetrazadecacyclo[22.16.2.03,20.04,9.010,19.013,17.021,41.028,42.030,34.034,38]dotetraconta-2,13(17),14-trien-39-yne-9-carboxylic acid
中文名:	-
CAS编号:	-
化学分子式：	C₆₇H₁₀₁N₁₁O₁₃
化学分子量：	1268.6 g/mol
SMILES：	C[C@@]1(CC[C@]2([C@@H](C1)C3=C[C@@H]4C#C[C@H]5CCC[C@@]56[C@@H](C[C@H]7[C@H]([C@H]([C@@]([C@@H]8[C@]7([C@@H]4[C@]([C@@]3([C@@H]9[C@@H]2CNC1=C(C9)NC=N1)C)(CC8)C)C1CCCC1)(C)CO)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)[C@@H](NC6=O)[C@H](C1=CN=CN1)[C@H]([C@H](CNCCNC(=NC)N)[C@@H](N)O)O)C(=O)O)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,4S,6S,9R,10S,19S,20S,21R,24S,25R,26S,27R,28R,30R,31R,34S,38R,41R,42S)-31-[(1R,2R,3S,4S)-4-amino-2,4-dihydroxy-1-(1H-imidazol-5-yl)-3-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]butyl]-42-cyclopentyl-27-hydroxy-6,25-bis(hydroxymethyl)-6,20,21,25-tetramethyl-33-oxo-26-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-12,14,16,32-tetrazadecacyclo[22.16.2.03,20.04,9.010,19.013,17.021,41.028,42.030,34.034,38]dotetraconta-2,13(17),14-trien-39-yne-9-carboxylic acid

4.2 InChl

InChI=1S/C67H101N11O13/c1-61(29-79)17-18-66(59(88)89)41(24-61)37-21-33-12-13-34-11-8-15-65(34)39(48(78-58(65)87)47(44-27-72-31-75-44)49(82)36(55(68)86)25-71-19-20-73-60(69)70-5)22-40-50(83)54(91-57-52(85)51(84)45(81)28-90-57)62(2,30-80)46-14-16-63(3,53(33)67(40,46)35-9-6-7-10-35)64(37,4)38-23-43-56(77-32-76-43)74-26-42(38)66/h21,27,31-36,38-42,45-55,57,71,74,79-86H,6-11,14-20,22-26,28-30,68H2,1-5H3,(H,72,75)(H,76,77)(H,78,87)(H,88,89)(H3,69,70,73)/t33-,34+,36-,38-,39-,40-,41-,42-,45+,46+,47-,48+,49-,50+,51-,52+,53-,54+,55-,57-,61-,62-,63+,64-,65-,66+,67-/m0/s1

4.3 InChlKey

HRPVCZKSNNLSJZ-HWOMALOVSA-N

4.4 Canonical SMILES

C[C@@]1(CC[C@]2([C@@H](C1)C3=C[C@@H]4C#C[C@H]5CCC[C@@]56[C@@H](C[C@H]7[C@H]([C@H]([C@@]([C@@H]8[C@]7([C@@H]4[C@]([C@@]3([C@@H]9[C@@H]2CNC1=C(C9)NC=N1)C)(CC8)C)C1CCCC1)(C)CO)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)[C@@H](NC6=O)[C@H](C1=CN=CN1)[C@H]([C@H](CNCCNC(=NC)N)[C@@H](N)O)O)C(=O)O)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)

补充中

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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