3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-3.3436 0.1509 1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7606 -0.3933 -0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 2.2099 -1.6782 O 0 5 0 0 0 0 0 0 0 0 0 0
1.3588 2.9442 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 -0.2028 0.4388 N 0 3 0 0 0 0 0 0 0 0 0 0
2.6174 -1.5441 -0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 0.6283 0.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 1.1164 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 0.9614 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 -0.3545 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0061 0.0457 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0046 -1.2493 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 -1.3135 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 -1.1518 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1070 0.0495 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 -0.7554 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5604 -0.1159 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 2.4023 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0291 -2.1544 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5061 -1.0358 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3869 0.6250 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 2.1074 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2959 -1.5651 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 -0.2001 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6596 -1.2052 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 -2.1611 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 -2.4369 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8915 -1.9975 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7636 -1.0265 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3038 -1.6666 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 0.8318 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0013 0.1676 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 3.2235 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 2.3851 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 2.6291 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8884 -3.2133 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 -1.9649 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0783 -1.2842 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5352 1.6843 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1580 -2.1818 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4709 0.2290 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2608 -1.4044 -2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8500 -2.1464 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6051 -0.6661 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
4 22 2 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 18 1 0 0 0 0
9 22 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 28 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
M CHG 2 3 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
1-(1H-benzimidazol-2-yl)-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-carboxylate
4.2 InChl
InChI=1S/C18H19N3O4/c1-12-15(25-11-5-10-24-2)8-9-21(16(12)17(22)23)18-19-13-6-3-4-7-14(13)20-18/h3-4,6-9H,5,10-11H2,1-2H3,(H-,19,20,22,23)
4.3 InChlKey
QRIXTKGKISMKKV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C[N+](=C1C(=O)[O-])C2=NC3=CC=CC=C3N2)OCCCOC
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
