3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
0.4955 2.7679 -0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8161 -1.7270 -0.1181 O 0 5 0 0 0 0 0 0 0 0 0 0
3.7751 -2.4270 -0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 -0.6172 0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2069 1.5138 -0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 0.5567 0.1522 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 -1.5127 -0.2368 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.5571 -1.8906 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 -0.3403 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 0.5208 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2553 -2.7878 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4793 0.9957 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5937 -1.1199 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7197 1.6066 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 -4.1249 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 -0.4959 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8835 0.8430 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8283 1.6398 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 1.3583 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7309 0.0690 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1329 2.3961 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 -0.1945 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 2.1326 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 0.8374 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6666 -1.7193 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 -2.3767 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -2.2933 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -2.9603 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5494 -2.1601 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3843 -0.3072 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7801 2.6462 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2532 -3.9874 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 -4.7530 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3866 -4.6608 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 -1.0648 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8512 1.3003 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 -0.7287 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7745 3.4088 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1836 2.9360 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 0.6695 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 7 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 30 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
3-nitro-N-(1-propylbenzimidazol-2-yl)benzamide
4.2 InChl
InChI=1S/C17H16N4O3/c1-2-10-20-15-9-4-3-8-14(15)18-17(20)19-16(22)12-6-5-7-13(11-12)21(23)24/h3-9,11H,2,10H2,1H3,(H,18,19,22)
4.3 InChlKey
JLLIANWHDQWCMY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
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
