3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
2.2598 -4.0379 -0.5169 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6605 0.4625 -0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 2.9775 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 2.1205 1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -1.3786 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -1.7099 -0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 1.1821 -0.9008 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 -0.7299 3.2469 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 -0.1286 0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3814 -0.3022 -0.3934 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4710 1.2374 -0.3395 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3506 0.6418 0.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4036 2.3242 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 2.0815 -0.0167 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3627 -2.3805 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 1.5743 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 -1.6692 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7407 -1.2405 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 -2.3842 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 1.3326 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0992 -1.5268 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0673 -2.6704 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 -2.2417 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 0.8780 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 1.9355 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8124 -1.0870 2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4080 1.0263 -1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2476 2.0838 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 1.6292 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 -0.1468 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4020 -0.1142 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 1.2826 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4106 0.4618 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 3.3118 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 2.4020 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 2.3226 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5006 -2.1708 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6172 0.5834 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3814 3.8816 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 0.7322 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 -0.7051 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -2.7029 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5857 -3.2201 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 -2.4695 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 0.4057 -2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3292 2.3111 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0103 0.6715 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7262 2.5521 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1007 1.7439 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 14 1 0 0 0 0
3 39 1 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
7 40 1 0 0 0 0
8 26 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4S,6R,7R,7aS)-3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
4.2 InChl
InChI=1S/C21H20N4O3S/c22-11-12-5-4-8-14(9-12)25-18-15(20(28)23-13-6-2-1-3-7-13)10-16(26)19(27)17(18)24-21(25)29/h1-9,15-19,26-27H,10H2,(H,23,28)(H,24,29)/t15-,16+,17-,18+,19-/m0/s1
4.3 InChlKey
VYRAHISBLCZGDM-APAFKAMOSA-N
4.4 Canonical SMILES
C1[C@@H]([C@@H]2[C@@H]([C@H]([C@@H]1O)O)NC(=S)N2C3=CC=CC(=C3)C#N)C(=O)NC4=CC=CC=C4
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
