3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
-4.9480 0.6137 -0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9230 -1.1176 1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9987 -2.0830 -1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 1.3581 1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5111 -2.5479 0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 2.0764 -0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2149 -1.4044 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 2.3774 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 -0.4710 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 3.0096 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7108 1.1948 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 2.3657 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 1.7977 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1199 1.7743 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 1.2066 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9155 0.4212 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8108 1.3176 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4718 -2.1715 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0246 -3.6653 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9149 0.0644 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 -0.0627 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9527 -0.7765 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 -1.2604 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -0.9035 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8101 -0.5805 2.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 -2.5335 -2.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 -1.7418 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1208 -0.8619 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6223 -0.0605 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3102 -1.0473 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 3.8301 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 3.4515 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 2.8121 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2786 1.8078 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 1.7674 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 0.7924 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 2.0339 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4184 -1.8131 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6927 -3.0314 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0720 -1.3972 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2817 -3.9916 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9479 -3.4058 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 -4.5308 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 0.4728 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 0.1642 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9535 -1.2470 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8864 0.5122 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 -0.9363 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6630 -0.9565 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0815 -3.1510 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 -1.7006 -3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8398 -3.1742 -2.5624 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 22 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide
4.2 InChl
InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
4.3 InChlKey
QQQIECGTIMUVDS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCOC1=CC=C(C=C1)CNC(=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
