3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
1.5740 2.4701 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9938 -0.8445 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7893 1.5431 0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 -0.4950 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 -0.4664 -0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 0.1556 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 1.1573 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 -1.1820 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2857 0.8212 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 0.4846 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 -0.5166 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7212 -1.5181 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7271 -0.4854 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 0.5961 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 -1.5575 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 3.0110 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7739 0.5574 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 -1.4998 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 -2.2311 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6701 -1.9930 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 1.6008 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 -2.5751 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 -1.3126 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 1.4729 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 -2.4158 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 2.4558 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1573 2.9941 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 4.0494 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3559 1.3757 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4010 -2.3106 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4115 -2.3089 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8786 -2.7867 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0705 -2.6650 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 17 2 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
8 12 2 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
11 12 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 18 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dimethoxy-N-pyridin-4-ylbenzamide
4.2 InChl
InChI=1S/C14H14N2O3/c1-18-11-3-4-12(13(9-11)19-2)14(17)16-10-5-7-15-8-6-10/h3-9H,1-2H3,(H,15,16,17)
4.3 InChlKey
UOGTZFJHORNDLO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C(=O)NC2=CC=NC=C2)OC
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
