3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
6.3475 -1.0475 -1.3064 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -2.2592 0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7733 -0.3958 -1.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7697 0.3639 0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 -0.2956 1.6212 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0930 1.2721 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3744 2.4391 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6756 2.6539 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0071 0.2657 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -0.6715 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 -1.5386 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 -0.8245 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -2.0953 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 0.2974 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -1.1227 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6991 -2.2445 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 0.1483 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4970 -1.2783 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 -0.3221 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3603 0.3900 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1657 -0.3424 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 1.7842 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9878 0.3195 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1990 2.4460 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0043 1.7136 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5895 0.3442 -2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9348 0.8417 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4010 2.7744 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7910 2.5569 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6286 2.9296 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2340 3.1333 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 -2.4058 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6355 -2.9945 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2719 1.2989 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2720 -3.2440 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 1.0506 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7916 -1.3634 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5440 0.1576 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5266 0.4620 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1574 -1.4294 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 2.3652 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2112 3.5317 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6183 2.2911 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3284 0.9548 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9841 0.9357 -3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1468 -0.3826 -3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[(3-methoxyphenyl)methyl]benzamide
4.2 InChl
InChI=1S/C21H20N2O2S/c1-25-18-4-2-3-14(11-18)12-22-20(24)16-7-5-15(6-8-16)19-13-26-21(23-19)17-9-10-17/h2-8,11,13,17H,9-10,12H2,1H3,(H,22,24)
4.3 InChlKey
VGXVSOUMXVSVTP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)CNC(=O)C2=CC=C(C=C2)C3=CSC(=N3)C4CC4
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
