3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
9.0803 1.5124 0.1905 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.0903 1.4976 -0.2146 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8537 -0.0931 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -0.0627 0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9724 -1.0505 0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9752 -1.0755 -0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -0.1148 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 -0.0590 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7393 -0.1090 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -0.0363 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 -0.0799 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 -0.0288 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 1.1128 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7683 1.1435 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 -1.2453 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9374 -1.1940 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8756 -0.0257 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8743 -0.0145 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1114 1.1398 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1159 1.1506 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2966 -1.2182 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2851 -1.1869 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2647 0.0027 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2680 -0.0068 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5050 0.7069 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5175 0.6671 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2566 -0.6449 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2647 -0.6872 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 -1.0257 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2465 0.7465 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 0.8513 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 -0.9202 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 0.7589 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5486 -0.9980 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 0.8562 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 -0.8983 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 -0.9039 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 -0.9009 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1807 2.0256 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1857 2.0560 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5148 -2.1817 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 -2.1151 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4921 2.0932 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5049 2.0879 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8723 -2.1388 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8561 -2.1068 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4252 1.2417 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4421 1.1906 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9841 -1.3846 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9926 -1.4411 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 38 1 0 0 0 0
5 23 2 0 0 0 0
5 27 1 0 0 0 0
6 24 2 0 0 0 0
6 28 1 0 0 0 0
7 8 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 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 21 2 0 0 0 0
15 41 1 0 0 0 0
16 22 2 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N'-bis[[4-(1,3-thiazol-2-yl)phenyl]methyl]ethane-1,2-diamine
4.2 InChl
InChI=1S/C22H22N4S2/c1-5-19(21-25-11-13-27-21)6-2-17(1)15-23-9-10-24-16-18-3-7-20(8-4-18)22-26-12-14-28-22/h1-8,11-14,23-24H,9-10,15-16H2
4.3 InChlKey
FRTSLZJCGAFSET-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CNCCNCC2=CC=C(C=C2)C3=NC=CS3)C4=NC=CS4
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
