CAS号:273404-37-8-VX-765 - Belnacasan-科华智慧

1. 主信息

英文名:	Belnacasan
中文名:	VX-765
CAS编号:	273404-37-8
化学分子式：	C₂₄H₃₃ClN₄O₆
化学分子量：	509.0 g/mol
SMILES：	CCOC1C(CC(=O)O1)NC(=O)C2CCCN2C(=O)C(C(C)(C)C)NC(=O)C3=CC(=C(C=C3)N)Cl
来源：	合成化合物
结构类型：	-
其它名称或标识：	(S)-1-((S)-2-1((-(4-amino-3-chloro-phenyl)-methanoyl)-amino)-3,3-dimethyl-butanoyl)-pyrrolidine-2-carboxylic acid ((2R,3S)-2-ethoxy-5-oxo-tetrahydro-furan-3-yl)-amide (S)-3-((1-((S)-1-((S)-2-((1-(4-amino-3-chlorophenyl)methanoyl)amino)-3,3-dimethyl-butanoyl)pyrrolidin-2yl)methanoyl)amino)-4-oxo-butyric acid 1-((2S)-2-((4-amino-3-chlorobenzoyl)amino)-3,3-dimethylbutanoyl)-N-((2R,3S)-2- ethoxy-5-oxo-tetrahydrofuran-3-yl)-l-prolinamide belnacasan L-prolinamide, N-(4-amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-((1S)-2-carboxy-1-formylethyl)-

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%	377	2-8℃	现货	-
科华智慧	10mg	99%	569	2-8℃	现货	-
科华智慧	50mg	99%	1408	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 68 70 0 1 0 0 0 0 0999 V2000 -8.3452 0.7760 1.7719 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 0.0442 -1.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 1.7780 -0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -1.4638 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 -0.3382 0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 3.7816 -1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 -1.2287 1.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 -0.7125 0.5382 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 0.7611 -0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -0.6880 -0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8237 3.0785 -0.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 0.2172 0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8194 0.1357 2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 -1.5424 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.2884 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -1.5838 -0.6063 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5280 -2.5934 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.6700 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 -0.2712 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 0.5533 -1.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2818 -3.4990 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 -1.8205 -3.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 -3.4836 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 0.4246 -0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1113 1.7852 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 2.5900 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5164 -0.5826 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 0.3703 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8810 -0.4576 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8319 0.1694 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 1.4640 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 -1.2806 2.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8929 1.0624 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5808 2.3568 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 2.1560 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 1.2235 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 0.3430 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 0.8460 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 -2.5989 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -1.2076 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -1.4052 3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 -1.9863 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 -2.1823 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -0.3351 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -2.9184 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 -4.2217 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 -4.0627 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.3159 -3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 -2.5237 -3.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 -1.0967 -3.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 -4.0302 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 -2.8954 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -4.2240 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 1.7042 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -0.1133 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 -0.0385 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 1.5408 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 2.3411 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 -0.9495 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2214 0.5331 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 -0.6857 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 1.6791 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 -2.2750 2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3921 -1.3929 3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 -0.8090 3.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4667 3.2093 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6915 2.9473 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7148 3.8645 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 18 2 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 54 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 10 55 1 0 0 0 0 11 35 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

4.2 InChl

InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1

4.3 InChlKey

SJDDOCKBXFJEJB-MOKWFATOSA-N

4.4 Canonical SMILES

CCOC1C(CC(=O)O1)NC(=O)C2CCCN2C(=O)C(C(C)(C)C)NC(=O)C3=CC(=C(C=C3)N)Cl

4.5 lsomeric SMILES

CCO[C@H]1[C@H](CC(=O)O1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)(C)C)NC(=O)C3=CC(=C(C=C3)N)Cl

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