3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
2.6251 0.5583 -1.2192 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 -1.6371 0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 -0.3687 -0.8419 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 -0.8371 0.8280 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1874 0.6916 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 0.2079 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2246 -0.4524 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6135 1.6665 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 -0.5403 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 -0.3085 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1512 -0.8553 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2937 -0.1645 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -1.0135 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 -0.9063 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 1.2234 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3136 -0.2603 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 1.8692 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 1.1273 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2751 1.2595 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 -1.0455 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2277 -0.0516 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9750 -1.1273 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6154 1.1700 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9240 2.5160 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6195 2.0571 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -0.9002 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9051 -0.3359 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 -1.8650 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 0.1166 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 -1.9879 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 1.8124 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 -0.8377 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 2.9498 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2621 1.6303 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 13 2 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 9 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenyl-N-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C14H16N2OS/c1-10(2)12-9-15-14(18-12)16-13(17)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)
4.3 InChlKey
IGRZXNLKVUEFDM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CN=C(S1)NC(=O)CC2=CC=CC=C2
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
