3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-5.7241 1.0675 -0.4086 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 -2.4264 1.4396 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 0.6569 1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3409 0.5383 -0.8370 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 -1.2219 -0.7436 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9944 -1.8948 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 -0.7680 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 -1.9471 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1067 2.5120 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 3.1977 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 1.1460 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3305 -1.4002 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -2.6621 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 -0.8020 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 4.5480 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8145 0.3287 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 -1.3558 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0784 0.9069 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 -0.7776 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 0.3537 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 -1.7735 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 -2.8536 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 -0.8992 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8344 -0.7852 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 2.3814 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 3.1318 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 1.0153 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 2.5622 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9466 3.3335 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 -3.2908 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 5.2187 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 4.4387 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2155 5.0215 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 0.7806 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 -2.2493 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 1.7893 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 -1.2220 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 14 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]butanamide
4.2 InChl
InChI=1S/C15H17ClN2OS/c1-2-3-14(19)17-9-8-13-10-20-15(18-13)11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,17,19)
4.3 InChlKey
VYBFWKKCWTXCQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)NCCC1=CSC(=N1)C2=CC=C(C=C2)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
