3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
5.0165 -1.4189 -0.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6735 1.1265 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 -1.7734 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1985 -0.0543 -0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 0.4573 0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7952 0.0746 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 0.3290 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 -0.1250 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9940 -1.0616 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 1.3384 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 -0.9340 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 1.4659 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -0.5597 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 -0.9860 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0474 -0.5695 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 1.1525 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 0.7082 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8184 -1.3630 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0402 1.1212 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3759 1.5690 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6167 -2.2766 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1509 1.7792 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 -2.0656 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7871 2.2522 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0603 -1.8616 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 2.4563 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 1.4149 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 -1.9827 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 1.8438 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5008 -1.9931 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9106 -1.2968 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5863 -1.8650 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8351 1.6736 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9047 1.7835 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1033 0.8570 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 2.5620 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 -2.9412 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1060 -1.6897 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3720 -2.8863 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5819 2.6953 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0855 1.1119 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1997 2.0449 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(dimethylamino)phenyl]-3,4-dimethoxybenzamide
4.2 InChl
InChI=1S/C17H20N2O3/c1-19(2)14-8-6-13(7-9-14)18-17(20)12-5-10-15(21-3)16(11-12)22-4/h5-11H,1-4H3,(H,18,20)
4.3 InChlKey
CXXLOAZGJSUSJX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)OC)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
