3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
6.6527 -2.4424 1.4696 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 1.2245 -0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1648 -2.3198 -0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 2.0045 1.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8225 -2.0593 -1.1531 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 2.7729 0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3790 1.8956 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 0.1333 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 0.9669 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 0.2432 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9746 2.0038 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 3.6963 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 1.1837 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0623 1.9810 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 -0.8070 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 -0.5905 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1130 -1.5192 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 -1.6274 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5472 0.4724 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 1.0168 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 -0.8241 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 -1.0315 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9461 0.2649 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6415 -1.5760 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6052 -3.2469 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 -1.8155 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 3.4389 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3872 0.8809 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6121 2.7219 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6703 3.1302 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 4.3758 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 4.3041 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 1.2853 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 -0.9081 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1102 -0.5185 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8394 -2.3264 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8423 2.0262 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 -1.2541 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9008 0.7048 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5635 -2.5878 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4479 -3.8004 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9795 -2.7344 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8282 -3.9813 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5328 -1.7166 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6806 -2.5999 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 14 2 0 0 0 0
5 26 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
4.2 InChl
InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)
4.3 InChlKey
YCNMAPLPQYQJFC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3=CC=C(C=C3)C(=S)N
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
