3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
7.7619 0.6875 -0.0156 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7588 2.9184 -0.1438 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 -0.4273 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4509 -1.8598 -0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4081 1.7586 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3718 0.3652 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4677 1.1262 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6100 0.1075 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 0.4332 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 0.8051 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 1.4483 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1570 -0.1624 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 0.7905 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3265 -0.3256 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8519 -0.7017 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7877 -0.2069 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1507 -1.3696 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7847 1.5212 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7360 0.5817 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6690 -0.5063 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1372 1.8998 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9116 -0.3272 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3351 -1.7452 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8186 -1.3851 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2423 -2.8031 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4841 -2.6229 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 1.7664 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 1.7775 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 -0.5235 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 -0.5527 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0177 -0.1916 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 -0.2400 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0216 1.4409 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 1.4708 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 2.0475 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0460 2.1298 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1195 -0.7865 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 -0.8228 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4698 0.6355 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 2.7395 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2291 0.5709 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6382 -1.1467 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8509 0.0505 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0872 -2.3536 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7949 -1.4785 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2058 -1.0788 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1309 2.3255 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2021 0.6165 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3754 -1.9090 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7840 -1.2466 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9825 -3.7669 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1901 -3.4469 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 18 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate
4.2 InChl
InChI=1S/C20H26N2O2S2/c1-15(2)19(24)25-13-9-4-3-8-12-18(23)22-20-21-17(14-26-20)16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23)
4.3 InChlKey
MDYDGUOQFUQOGE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)SCCCCCCC(=O)NC1=NC(=CS1)C2=CC=CC=C2
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
