3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
3.0860 -4.4045 -0.5615 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0680 1.7356 1.1417 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9027 1.8178 -1.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 -2.6098 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6178 0.2490 -0.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 -0.6679 0.5997 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 -0.2872 0.2850 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 -0.0692 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 0.5928 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4002 1.2127 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 0.1081 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 -2.0273 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 0.7677 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 0.6340 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6176 1.9456 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3506 -2.7425 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -0.6015 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3011 1.7398 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5591 -0.7311 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6612 1.6103 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2903 0.3748 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1838 2.3950 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1978 -1.0423 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 0.6296 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 -0.8236 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1539 -0.1200 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3852 1.3729 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0966 0.4381 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2997 1.9716 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 2.8960 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -2.2505 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8546 -2.8321 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6503 -1.4762 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8432 2.7144 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9850 -1.7185 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 2.4742 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5179 2.8465 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9062 1.6277 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1305 3.1765 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7565 -1.7789 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1518 -1.3633 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2576 -0.9596 -0.7570 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 15 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 12 2 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
14 18 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 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
4.2 InChl
InChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3
4.3 InChlKey
KZMAWJRXKGLWGS-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCCN(C1=NC(=CS1)C2=CC=C(C=C2)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
