3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
0.5890 -0.3565 0.1588 N 0 0 2 0 0 0 0 0 0 0 0 0
2.3519 1.3742 1.5360 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 1.0896 -1.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 0.7643 0.8209 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 -6.5641 0.4784 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 -0.4233 -0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2687 -0.7529 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -0.6633 -1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7486 0.8362 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2552 0.7633 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 1.3557 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0526 -1.6103 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 0.7688 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 -2.7791 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4561 2.5003 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 0.8703 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1086 -4.1042 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 3.0713 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 2.4733 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 -5.3185 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 1.1318 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 0.9260 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8415 1.3263 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5326 0.9101 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9480 1.3075 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7984 1.1032 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 -1.1877 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 -0.0882 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 -1.7760 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3162 -1.3554 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 -0.9696 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 0.7644 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8754 1.4027 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 -1.5919 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0425 -1.7996 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 0.7215 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 1.7275 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 -2.6192 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 -2.9142 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2767 2.9501 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 -4.2485 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -4.0441 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 3.9553 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 2.8743 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0763 1.2027 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 -5.3956 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 -5.1878 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9549 1.4845 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4270 0.7522 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 -6.5176 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 -7.3321 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9429 1.4548 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6774 1.0939 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 19 2 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 16 2 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 50 1 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 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
N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
4.2 InChl
InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1
4.3 InChlKey
WVLHHLRVNDMIAR-IBGZPJMESA-N
4.4 Canonical SMILES
C1CC(C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3
4.5 lsomeric SMILES
C1C[C@@H](C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3
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
