3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-2.7205 -3.9829 0.2602 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5744 2.0861 0.9673 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 -1.3108 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 -2.9424 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -0.6869 0.5479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 0.3882 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 -0.4523 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 0.5983 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 1.2500 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 0.3916 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 -2.0419 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 1.6702 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 2.3217 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 -0.3071 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 1.0514 2.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7571 -0.0189 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 2.5318 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 -2.3259 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 1.0883 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 2.2928 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2008 -1.6013 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 -1.4239 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 -0.0335 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0447 1.8449 -2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 3.0033 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 -0.7349 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 -1.1069 -2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 0.2594 -3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 -0.0055 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0238 1.5730 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 1.4733 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 3.3664 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 -1.6561 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 -2.2288 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4174 1.0357 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 3.2842 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2745 -2.6888 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1088 -1.2405 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 -1.1810 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
11 18 1 0 0 0 0
12 17 2 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2,6-dimethylphenyl)-N-[(3-methoxythiophen-2-yl)methyl]acetamide
4.2 InChl
InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3
4.3 InChlKey
KDWQYMVPYJGPHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl
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
