3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
0.3871 3.8458 -1.1119 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5841 -0.7282 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7840 1.5693 0.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 0.5580 0.1639 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 1.3654 0.2776 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -0.8717 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 -0.5315 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5562 -0.0524 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3166 -2.3548 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -0.3729 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 1.6629 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 0.0076 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 0.5428 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 -1.9070 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 -0.8383 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 3.0497 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 -2.7341 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 -2.2105 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9662 -0.2204 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5928 -0.3381 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5762 1.0263 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8813 -2.9503 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 -2.7267 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3941 -2.5463 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5771 0.7146 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6153 -0.6902 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 -0.7772 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0757 -2.3648 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 -0.4371 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 3.6347 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3357 3.1444 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 -3.8048 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1728 -2.8751 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate
4.2 InChl
InChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)15-11(16)8-14/h4-7H,8H2,1-3H3
4.3 InChlKey
YNZUHDHIWWRGOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C2=CC=CC=C2N=C1CCl
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
