3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-3.2702 0.8069 -2.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2195 -0.9367 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -2.0522 -0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 1.4744 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -0.4472 -0.4701 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 0.0479 0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 1.4536 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 0.2442 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 0.3183 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 0.7993 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 -0.0965 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 2.3612 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 2.0059 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9644 2.5360 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9090 0.4679 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 -0.2811 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1601 -0.5727 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 -0.6903 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 -1.0765 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0779 -1.2735 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4603 -1.3910 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7279 -1.6827 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0918 -2.0154 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6853 -1.0348 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 3.2996 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 2.6914 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7499 2.9273 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 3.3402 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 2.1217 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 0.7568 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4583 -0.2659 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 -0.4831 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0648 -1.5007 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1883 -1.7100 2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4423 -2.2283 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0967 -1.7706 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1217 -2.1342 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7651 -2.9414 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 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 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-(5-benzoyl-1-methylbenzimidazol-2-yl)carbamate
4.2 InChl
InChI=1S/C17H15N3O3/c1-20-14-9-8-12(15(21)11-6-4-3-5-7-11)10-13(14)18-16(20)19-17(22)23-2/h3-10H,1-2H3,(H,18,19,22)
4.3 InChlKey
KXXOKPYARUONDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)N=C1NC(=O)OC
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
