3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-3.3839 -4.3148 0.5022 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9383 0.4906 0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 -2.9738 -0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8175 -1.1226 -1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 2.0322 0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 -0.3619 -0.3132 N 0 0 3 0 0 0 0 0 0 0 0 0
1.2031 0.1397 1.2153 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 1.5847 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 1.1430 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 0.3984 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4674 1.2381 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2137 0.2833 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 -0.2826 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4728 0.5301 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 2.1390 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 1.4725 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5360 0.2045 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -1.6026 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 3.2253 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 -0.9658 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3479 1.1804 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 -2.7831 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1985 -1.6546 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 0.7761 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7723 2.2819 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 -1.1961 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4845 0.6721 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4621 1.0112 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 3.0666 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 1.9552 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 -0.6100 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1998 0.6436 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3324 -1.5585 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7754 -1.7748 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6406 3.4854 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1903 3.0518 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 4.0328 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 -1.4428 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 -1.1464 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 1.9938 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1512 1.6123 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 -2.6942 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 -2.8793 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4564 1.1426 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9534 -3.4293 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 44 1 0 0 0 0
3 23 1 0 0 0 0
3 45 1 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 26 1 0 0 0 0
14 20 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
4.2 InChl
InChI=1S/C16H22ClN3O3/c1-19-14-6-5-12(20(8-7-17)9-10-21)11-13(14)18-15(19)3-2-4-16(22)23/h5-6,11,21H,2-4,7-10H2,1H3,(H,22,23)
4.3 InChlKey
PFTRYOMJJKBZKV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)N(CCO)CCCl)N=C1CCCC(=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
