3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
2.6351 -2.5819 -0.9734 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3882 1.7782 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 -0.2488 0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 -0.4704 0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1280 -0.7098 0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -0.3043 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -0.4153 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 0.8659 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 -1.5298 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7037 0.8104 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -1.5854 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 -1.1267 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 0.5171 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6529 0.5885 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 1.5842 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0832 0.1099 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0033 2.7183 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1872 1.8272 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 -2.4547 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 1.7574 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 -2.5453 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 0.6921 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 -1.4005 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8673 -1.3235 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8500 0.7907 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5151 0.3157 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4632 1.4276 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2397 -0.5766 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7591 0.9627 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3069 -0.4023 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1737 3.4588 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 2.9280 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 11 2 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(prop-2-enylcarbamothioylamino)phenyl]acetamide
4.2 InChl
InChI=1S/C12H15N3OS/c1-3-8-13-12(17)15-11-6-4-10(5-7-11)14-9(2)16/h3-7H,1,8H2,2H3,(H,14,16)(H2,13,15,17)
4.3 InChlKey
MSGBGOOSYXKPLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NCC=C
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
