3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
7.6195 -1.9897 -0.7094 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4605 4.5742 0.1527 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.0973 0.2989 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4386 0.8655 -1.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 -1.6258 0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 0.5498 -0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 0.3877 1.1907 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 -1.3015 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0473 -0.5856 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 -0.6036 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9577 -0.0404 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 -0.0703 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4046 -0.0057 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 0.5943 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 -1.9823 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 -1.3358 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6310 -0.1197 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7348 1.8674 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 -2.8499 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8837 -0.0849 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2686 -1.1518 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 2.9490 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 0.4294 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0916 0.7189 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4628 0.5119 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5900 -0.0152 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8122 -1.6215 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2473 -0.5243 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1274 1.0416 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 1.5722 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 -2.9647 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8643 -1.8823 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3354 -0.5470 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 0.6212 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 1.9551 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8102 2.0298 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 -3.4543 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 -3.4016 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 -2.6065 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 -1.1287 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0614 0.5055 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5663 -1.9209 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6723 -0.6721 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1568 2.8488 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7588 2.9186 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9471 1.7794 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9999 0.1271 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2487 0.8235 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6153 -0.5416 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5634 1.0835 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
3 24 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 11 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
4.2 InChl
InChI=1S/C18H25Cl2N3O2/c1-3-25-18(24)6-4-5-17-21-15-13-14(7-8-16(15)22(17)2)23(11-9-19)12-10-20/h7-8,13H,3-6,9-12H2,1-2H3
4.3 InChlKey
GVLZDNWNOBSNEN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N(CCCl)CCCl
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
