3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.6366 -4.3152 0.0356 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0364 -0.5634 1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 2.0083 -0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 1.8825 1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 -1.5066 -0.1242 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -2.3702 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 2.7222 -0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2918 -0.3865 0.0704 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6155 -0.9796 -0.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0648 0.9372 -0.6859 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8041 -0.2053 0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4092 1.6607 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 1.3108 0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1305 -2.7286 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 1.8889 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0364 -1.4047 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 -2.0207 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 -0.6878 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4432 3.7153 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2212 -1.9200 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -0.5870 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8150 -1.2031 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 -1.0960 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7818 3.1532 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 2.6958 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 -0.2357 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 -0.9422 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 0.7284 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7107 -0.4682 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 2.7503 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 1.3824 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 1.6809 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -3.0442 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7952 -0.0414 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 2.9588 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 2.6376 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 -2.5668 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0346 -0.2400 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0586 4.0947 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4619 4.5437 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8316 -2.3992 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 -0.0352 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 -0.3838 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7672 -2.0703 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6306 -0.7563 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8592 2.2916 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 3 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
4.2 InChl
InChI=1S/C18H21N3O3S/c1-3-8-19-17(24)12-9-13(22)16(23)14-15(12)21(18(25)20-14)11-6-4-10(2)5-7-11/h1,4-7,12-16,22-23H,8-9H2,2H3,(H,19,24)(H,20,25)/t12-,13-,14-,15+,16+/m1/s1
4.3 InChlKey
VMWCDOJKMDVDQU-SUJAAXHWSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)N2[C@H]3[C@@H](C[C@H]([C@@H]([C@@H]3NC2=S)O)O)C(=O)NCC#C
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
