3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
0.3557 -3.5566 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9441 -1.5088 -0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5442 0.6835 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 0.5251 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 -1.5768 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 -1.2041 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2464 1.6457 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 1.9340 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5283 0.6082 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 3.1345 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 -0.7995 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 -0.7167 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4029 1.6954 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5175 3.0482 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3322 -0.9921 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2288 0.0837 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7702 1.4029 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 2.4665 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 3.5501 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0102 -2.5199 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7946 2.3869 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 3.4705 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6593 -0.1780 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 -2.6367 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 2.8889 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1079 -3.7617 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -1.6203 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4985 -3.8704 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 -1.7287 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2731 -2.8538 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5180 1.4434 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 2.5361 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 1.0446 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 2.1107 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 4.0499 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 3.2649 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0553 2.7217 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6523 -2.0283 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -0.4455 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4721 2.2342 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8180 2.0685 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 4.0073 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7264 1.9324 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3868 3.8614 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5167 2.8264 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 -4.5625 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8295 -0.7452 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9783 -4.7458 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2606 -0.9417 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9105 -1.6749 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 -2.9390 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 23 1 0 0 0 0
2 50 1 0 0 0 0
3 23 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
4.2 InChl
InChI=1S/C24H21N3O3/c28-22(18-11-5-2-6-12-18)26-24-25-20-16-19(23(29)30)13-14-21(20)27(24)15-7-10-17-8-3-1-4-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H,29,30)(H,25,26,28)
4.3 InChlKey
WPXMEOBILYVKBC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCN2C3=C(C=C(C=C3)C(=O)O)N=C2NC(=O)C4=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
