3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
2.3555 4.6934 -0.9552 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5738 -3.2874 0.5457 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4276 -3.8743 -0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 -3.2017 1.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 2.1736 1.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0492 2.6354 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9721 2.1373 -1.2387 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0666 -4.0922 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 1.5403 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9467 3.4912 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3835 1.3718 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 3.3639 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0378 2.2991 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 3.0549 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 0.9606 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 0.8423 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 0.6283 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 -0.1008 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 0.5475 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2060 -0.6758 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 -1.6905 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0962 -1.3767 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -0.7283 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3356 -1.5060 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6916 -1.0492 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 -2.7415 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3228 -2.2846 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4604 -3.1307 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 2.1425 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 0.5392 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2655 3.9403 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 4.1717 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6800 0.9771 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 0.6522 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 4.3465 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8835 2.7741 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 2.7459 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 2.9724 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 0.2577 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4234 2.4389 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7404 1.3556 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 0.1341 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0951 1.2861 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 -2.1123 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7284 -0.9511 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 -1.2358 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5910 -0.4019 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0787 -3.3986 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7073 -2.5880 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9530 -4.0920 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 -4.3334 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 -4.7954 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 40 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 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 28 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
4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
4.2 InChl
InChI=1S/C20H24N4O2S2/c21-28(25,26)19-10-8-18(9-11-19)22-20(27)24-15-13-23(14-16-24)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,22,27)(H2,21,25,26)/b7-4+
4.3 InChlKey
ZUQIFHLBPBLRRM-QPJJXVBHSA-N
4.4 Canonical SMILES
C1CN(CCN1CC=CC2=CC=CC=C2)C(=S)NC3=CC=C(C=C3)S(=O)(=O)N
4.5 lsomeric SMILES
C1CN(CCN1C/C=C/C2=CC=CC=C2)C(=S)NC3=CC=C(C=C3)S(=O)(=O)N
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
