3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
1.7259 3.8029 -0.2515 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 3.0916 0.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8311 1.5394 0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9835 1.0523 -0.9353 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 0.2802 0.8222 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 -0.8962 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 0.3758 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3626 -0.9441 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 -1.5561 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9119 0.9876 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 0.3276 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5920 -1.5749 -1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5678 -1.6495 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 2.3224 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 2.7162 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 2.6683 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 -1.0428 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 1.4406 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 -2.0805 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 -1.2709 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -3.3842 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9205 -2.5746 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 -3.6312 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 -2.5468 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7324 1.9668 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6580 0.8146 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 0.5622 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -0.9968 -2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 -1.7028 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9736 -2.5729 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4040 -2.7319 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 -1.3249 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4303 -1.4471 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 3.2695 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 1.8482 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6268 3.1568 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 2.4310 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 0.3699 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 -1.8986 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.5089 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1416 -4.2066 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8779 -2.7686 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 -4.6462 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 38 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide
4.2 InChl
InChI=1S/C18H20N2O2S/c1-13-8-9-16(14(2)10-13)20-18(22)12-23-11-17(21)19-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)
4.3 InChlKey
RDKYQXMHYGXNTG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)NC(=O)CSCC(=O)NC2=CC=CC=C2)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
