3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-1.9622 -3.7372 -0.7299 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 2.3812 -1.3669 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 0.3105 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4680 -2.7641 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 -0.4441 0.3645 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 -0.0976 0.9299 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8471 0.6015 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 0.0174 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 1.1976 1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8465 1.0707 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 1.1830 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2687 -1.7961 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5658 2.0667 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 0.5970 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 0.9492 -2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 -2.0057 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 0.4701 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 -0.9011 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 -0.9111 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1457 0.8421 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 1.1118 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0209 2.0696 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 1.4187 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 2.6278 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8925 1.3793 2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 0.3477 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 -0.2973 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4093 0.9832 -3.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9138 1.7200 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6072 -0.0377 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 -1.6577 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7772 -1.5129 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7492 -0.4481 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 0.6817 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3951 1.3102 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide
4.2 InChl
InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
4.3 InChlKey
JLYFCTQDENRSOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CSC(=C1N(C(C)COC)C(=O)CCl)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
