3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-2.4402 -3.4468 -0.8654 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6843 1.5278 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6625 2.2912 0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 0.4946 -0.5798 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 2.1991 0.4955 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5434 2.5276 0.7741 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8009 -0.7806 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 1.0246 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7444 -1.9588 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6888 1.2182 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 0.6533 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 0.5515 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1867 -2.0332 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 0.9753 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3322 -3.3291 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 1.5174 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 -0.1468 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 -4.1957 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3006 -0.1542 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 1.5437 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 -0.7153 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0927 0.9825 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8141 -0.7463 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 -0.8154 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 -0.8346 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7664 -0.3334 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 0.5856 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 -0.3583 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 -1.2098 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5417 2.8296 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 -3.6109 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3171 1.5266 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 -0.6116 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 2.4235 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2412 -5.2325 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 -1.5912 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7825 1.4355 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 -1.8275 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1758 -0.5938 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5263 -0.2916 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 30 1 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methylphenoxy)-N-(1H-pyrazol-5-yl)-N-(thiophen-2-ylmethyl)acetamide
4.2 InChl
InChI=1S/C17H17N3O2S/c1-13-4-6-14(7-5-13)22-12-17(21)20(16-8-9-18-19-16)11-15-3-2-10-23-15/h2-10H,11-12H2,1H3,(H,18,19)
4.3 InChlKey
QGDQESUNCJQMSA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)OCC(=O)N(CC2=CC=CS2)C3=CC=NN3
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
