3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-4.0693 1.7918 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7325 0.6440 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6037 -1.3304 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 1.3113 -0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 -0.8489 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 0.7290 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8537 -0.4135 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3382 -1.0786 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1887 -0.0558 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 0.5976 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 0.1726 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 1.1342 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 -1.1862 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 0.6678 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -0.6792 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 -1.6315 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 0.3634 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 -0.1105 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -0.0770 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8516 -0.9852 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6399 -2.1166 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8996 -0.8045 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3365 0.8906 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0626 -0.4094 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 2.1943 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -1.9438 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4943 -2.6894 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 2.3086 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6644 1.7244 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0822 -0.6117 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7854 0.6456 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0166 -0.7707 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)
4.3 InChlKey
OXLKOMYHDYVIDM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3CC3
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
