3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-2.2364 3.8657 1.2533 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8683 -0.7219 -2.9964 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -1.3627 2.9562 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8523 -0.1872 -1.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 3.3521 0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8207 0.7560 -1.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 0.9866 0.5262 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 -1.8602 -0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -0.2456 0.8462 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8247 -1.2804 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9195 -0.7435 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 0.9219 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5242 -2.4933 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 -2.5006 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1207 2.2723 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -2.2264 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 -1.1141 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1929 0.2174 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 1.5648 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 -3.0295 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 2.2334 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 0.1560 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 1.5034 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 -2.6668 2.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 0.7990 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 -0.4867 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 -0.4594 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0662 0.7951 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6701 0.8225 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 1.4497 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6208 -0.3176 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 -0.0966 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1682 -3.5249 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 -2.0058 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6806 -2.2692 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5738 -3.0450 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1438 -3.0597 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 -2.3751 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 -0.2685 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 2.1102 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 -3.8361 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 1.8460 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1771 1.6342 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9937 2.0057 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -3.1060 3.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0990 -0.9847 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1742 -0.9368 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 1.2842 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1101 1.3328 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0427 2.4483 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6019 -0.2599 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1715 -1.2864 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7551 -0.2263 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 11 2 0 0 0 0
5 15 2 0 0 0 0
6 25 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 16 2 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 26 2 0 0 0 0
17 27 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
4.2 InChl
InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)
4.3 InChlKey
UNVKYJSNMVDZJE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)N(C(C2=CC=CS2)C(=O)NCCC3=CC=CC=C3)C(=O)CCl)Cl
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
