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
4.0677 -1.6490 -0.6008 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4213 3.1794 -0.6473 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4482 -1.0811 -0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4767 -2.6581 -0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2072 -0.6662 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 -1.3095 0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3181 0.7767 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2030 -0.4126 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 -1.6694 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 1.4542 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 1.5245 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 -1.4267 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5606 2.8093 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 0.8546 2.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 1.1528 -2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6566 -0.5909 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5304 -0.2881 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 -2.2468 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2541 0.5335 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0707 -0.2000 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 -2.3708 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5235 -0.7976 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3918 -2.1548 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 3.6038 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 1.4192 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 0.8885 3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 -0.1764 2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 1.5188 -2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 1.5794 -3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1175 0.0688 -2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5795 0.0099 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 0.0361 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 0.6462 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4569 -0.8492 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4195 -0.0753 -1.7140 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-[(2S)-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/t9-/m0/s1
4.3 InChlKey
JLYFCTQDENRSOL-VIFPVBQESA-N
4.4 Canonical SMILES
CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
4.5 lsomeric SMILES
CC1=CSC(=C1N([C@@H](C)COC)C(=O)CCl)C
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
