CAS号:118414-82-7-MK-886 - 3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid-科华智慧

1. 主信息

英文名:	3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
中文名:	MK-886
CAS编号:	118414-82-7
化学分子式：	C₂₇H₃₄ClNO₂S
化学分子量：	472.1 g/mol
SMILES：	CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)O)CC3=CC=C(C=C3)Cl
来源：	合成化合物
结构类型：	-
其它名称或标识：	1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha, alpha-dimethyl-5-(1-methylethyl)-1h-indole-2-propanoic acid 1H-indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha, alpha-dimethyl-5-(1-methylethyl)- 1H-indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-, sodium salt (1:1) 1H-indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-, sodium salt, hydrate (1:1:1) 3-(1-(4-chlorobenzyl)-3-t-butylthio-5-isopropylindol-2-yl)-2,2-dimethylpropanoic acid

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
科华智慧	5mg	99%	352	-20°C	现货	-
科华智慧	10mg	99%	512	-20°C	现货	-
科华智慧	25mg	99%	1024	-20°C	现货	-
科华智慧	100mg	99%	2688	-20°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 66 68 0 0 0 0 0 0 0999 V2000 -5.1322 -4.0604 1.8706 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 2.5226 0.3221 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 -1.2691 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 -3.0144 -0.9135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 -0.7062 -0.5061 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -0.0627 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 -0.8432 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 -1.0981 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 1.2739 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 0.2221 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 1.4802 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -2.1381 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 2.6199 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 2.6353 2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 0.2314 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -1.9256 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 2.4592 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 0.0462 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 3.6617 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 -1.9007 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 1.1912 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -2.6193 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 3.0258 2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 3.7036 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 1.2730 2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 4.6146 -2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 4.4334 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -2.1628 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -3.5141 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -2.6096 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 -3.9611 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -3.5087 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -1.7809 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 -0.2888 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -2.6940 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -2.3336 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 3.6086 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 0.8594 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 0.7973 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 0.0426 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.8898 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -2.1523 -2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -1.3837 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -0.9116 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 3.3370 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 1.0715 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 2.2223 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 3.2540 3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 3.9290 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 4.6896 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 3.4542 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 3.8016 3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.9547 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 1.3557 3.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 0.4847 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 4.0846 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 5.4333 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 5.0587 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 4.8679 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 5.2515 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 3.7734 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -1.4808 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -3.8743 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 -1.8091 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -2.2524 2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 -4.6618 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 3 64 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 22 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

4.2 InChl

InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)

4.3 InChlKey

QAOAOVKBIIKRNL-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)O)CC3=CC=C(C=C3)Cl

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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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)

补充中

5.4 红外光谱(IR)

补充中

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