3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
0.2984 -2.2630 1.1070 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9348 -1.2239 -0.2744 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4210 2.3178 -1.1210 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.0777 0.9005 -1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 2.1664 0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5553 -0.3161 -0.7176 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5833 -1.0113 0.7361 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6949 1.0570 1.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9024 1.1754 -1.1490 N 0 3 0 0 0 0 0 0 0 0 0 0
4.3264 1.4060 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8208 0.0301 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 -3.0761 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 -1.6720 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 -2.2936 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 -2.1383 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 -2.3341 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0291 2.6687 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3171 3.2656 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 0.0328 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 0.0954 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1765 1.2127 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 1.9218 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3364 1.3437 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 -3.4195 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 -3.9656 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1131 -2.7048 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 -1.7947 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -1.7473 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 -3.3305 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 -3.3819 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 -0.9487 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 3.2295 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6322 3.3322 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 1.8513 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0628 3.9621 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3586 3.8287 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3293 2.8848 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 1.7917 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9892 -0.6348 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4700 0.3677 3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5746 2.1271 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 1.2882 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
7 31 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 38 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 30 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
M CHG 2 3 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
4.2 InChl
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
4.3 InChlKey
SGXXNSQHWDMGGP-IZZDOVSWSA-N
4.4 Canonical SMILES
CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
4.5 lsomeric SMILES
CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C
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
