3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
1.8527 -0.2338 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 0.1749 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1356 -0.8624 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1252 0.8892 0.3233 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 -0.6434 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4545 0.5833 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 -1.3938 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7308 1.3442 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 -0.9962 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 0.9683 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 -1.0939 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7655 0.5334 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 -0.5301 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 1.0517 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8746 -0.2591 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8728 0.2648 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2928 -0.7254 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 0.1816 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1111 -0.1615 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2810 0.7000 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2702 0.1230 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2731 -0.0999 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6529 1.4127 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6728 -1.3777 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0112 1.7099 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0346 -1.6584 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4475 -0.5362 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4410 0.5790 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9322 0.7225 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9422 -0.6668 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 -1.2453 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 -1.2634 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2354 1.1824 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2466 1.2053 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 -2.0107 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 -2.0342 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 1.9767 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5217 1.9655 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0445 0.3303 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 -0.3989 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 -1.4527 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 0.4659 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 -0.4513 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4832 1.3860 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8709 -0.8047 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5585 -0.1496 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5466 0.1940 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8546 0.7676 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 2.1824 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9615 -2.1509 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3515 2.7094 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3881 -2.6484 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1245 -1.3412 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1071 1.3866 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9957 0.9316 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0081 -0.8633 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 39 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 40 1 0 0 0 0
3 21 1 0 0 0 0
3 27 2 0 0 0 0
4 22 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
13 19 2 0 0 0 0
13 43 1 0 0 0 0
14 20 2 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 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 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N'-bis[(4-pyridin-2-ylphenyl)methyl]ethane-1,2-diamine
4.2 InChl
InChI=1S/C26H26N4/c1-3-15-29-25(5-1)23-11-7-21(8-12-23)19-27-17-18-28-20-22-9-13-24(14-10-22)26-6-2-4-16-30-26/h1-16,27-28H,17-20H2
4.3 InChlKey
IXEPQJQQSLMESJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)C2=CC=C(C=C2)CNCCNCC3=CC=C(C=C3)C4=CC=CC=N4
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
