3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
4.2367 -0.4482 0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7965 2.1158 -0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 0.2264 0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4002 -1.5717 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 0.3772 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 0.7326 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 0.1209 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -0.1215 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4666 -0.5564 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7404 -1.4649 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -2.8511 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7011 0.9111 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4070 1.7224 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 2.0701 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5322 0.0486 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 2.5687 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6319 -1.3059 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8288 -0.4953 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6975 -0.7008 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 -1.3780 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -1.5929 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -1.1656 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -0.7638 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9035 -2.3117 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 -0.5394 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5640 -1.4264 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4163 -3.7365 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 -2.9151 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0516 -2.8751 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4191 2.1163 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2467 2.7872 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1136 0.5720 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 3.6159 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0739 -1.8399 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 -0.9425 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 -1.0418 -3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7526 0.5417 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1767 -0.7570 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1548 -1.9616 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 13 2 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 15 2 0 0 0 0
8 22 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-N-(3-propan-2-yloxyphenyl)benzamide
4.2 InChl
InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)
4.3 InChlKey
BCTQJXQXJVLSIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C
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
