3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-0.6548 -1.2677 0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0228 -0.3590 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9527 -1.1375 -0.8825 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 -0.1256 1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 -0.2396 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4701 -2.2064 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 0.5494 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -1.4828 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 -1.9781 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 0.1263 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0717 -1.0490 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3937 -0.7087 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 1.4649 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6995 -0.2244 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9711 1.1046 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 -0.1757 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9371 1.9491 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 0.4420 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7908 -1.1474 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0454 0.1958 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3610 1.6458 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2833 1.4946 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8045 1.2453 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4320 1.8844 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 0.4914 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 -0.6960 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 -2.7238 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 -2.9730 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 1.2385 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 1.1473 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6684 -1.1044 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5742 -2.2120 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -2.7239 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7839 -2.5207 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1858 -1.7429 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 2.1491 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9249 -1.7831 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 2.9862 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2670 -0.7791 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5446 -1.2498 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 -2.1525 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3323 -0.3019 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7482 1.5727 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4010 2.7028 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0243 1.1024 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0024 1.9976 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7015 1.5691 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0423 2.6970 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
3 37 1 0 0 0 0
4 11 2 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 17 2 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C20H24N4/c1-15-7-8-17(13-16(15)2)24-11-9-23(10-12-24)14-20-21-18-5-3-4-6-19(18)22-20/h3-8,13H,9-12,14H2,1-2H3,(H,21,22)
4.3 InChlKey
SAQMCVDGOIRQTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)N2CCN(CC2)CC3=NC4=CC=CC=C4N3)C
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
