3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
7.1855 -1.5370 2.9232 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6971 -2.3068 -3.9341 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3528 -3.0983 0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4108 -2.2264 1.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 2.0692 0.8638 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 1.9119 -1.2602 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5869 -0.9931 -0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7575 -1.3725 0.8156 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 2.5544 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 3.3116 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 1.5437 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1264 2.4271 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 0.8304 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 1.2696 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6114 1.1868 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 -0.2024 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 -0.2232 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 0.4264 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 0.6314 1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 -0.1212 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6537 2.4609 2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0721 -0.9539 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 -1.6730 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0156 -1.1162 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2702 -0.7135 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1855 -2.1542 -2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7304 -1.9318 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1171 2.0327 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 3.2829 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6440 3.9007 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 4.0406 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3675 0.7943 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 2.0618 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 1.5657 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9475 0.3302 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 -0.9243 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2564 0.2989 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 0.3874 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6152 0.7036 2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 -0.6121 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 2.0849 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 2.0428 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 3.5522 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7232 -1.5171 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8240 -0.2432 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 -2.4711 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6752 -2.2090 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0669 -1.4350 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 -0.1485 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7481 0.1260 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0005 -0.2947 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 -1.9194 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -3.1398 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1600 -0.4528 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9373 -2.0073 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 27 2 0 0 0 0
4 8 1 0 0 0 0
4 55 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 12 2 0 0 0 0
6 15 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 27 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 27 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-hydroxyheptanamide
4.2 InChl
InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)
4.3 InChlKey
GISXTRIGVCKQBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCCCCC(=O)NO
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
