3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-2.2067 3.0258 0.3333 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 -1.0611 1.4294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 3.5632 0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 0.7452 0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 1.4994 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1027 1.7646 -2.6032 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 -0.8176 -1.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4942 -1.2325 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 -1.6980 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 0.6627 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 -0.5369 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4736 1.3529 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0427 -2.1950 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 -2.0057 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -2.9995 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1205 -2.8104 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 -3.3072 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8805 1.2714 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 2.8403 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 -4.1673 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4261 2.6929 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 1.0307 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 -0.2060 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 1.8055 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0253 -0.6680 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 1.3435 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7653 0.1069 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1968 -1.0065 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 -2.3178 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 -0.9496 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7255 1.2958 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 -1.9694 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 -1.6287 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -3.3788 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 -3.0429 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1102 2.0090 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 3.7513 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 -3.8894 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 -4.0605 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 -5.2189 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 0.8720 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -0.8143 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 2.7724 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4069 -1.6298 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 1.9460 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7221 -0.2527 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 11 2 0 0 0 0
3 21 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 18 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
4.2 InChl
InChI=1S/C21H19N3O2S/c1-14-7-9-15(10-8-14)17-11-19(25)24-21(18(17)12-22)27-13-20(26)23-16-5-3-2-4-6-16/h2-10,17H,11,13H2,1H3,(H,23,26)(H,24,25)
4.3 InChlKey
HDOBRULINBKGPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2CC(=O)NC(=C2C#N)SCC(=O)NC3=CC=CC=C3
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
