3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 0 0 0 0 0 0999 V2000
4.6598 -1.0822 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8280 1.9994 -0.9483 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.3865 0.5798 1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9476 2.6796 -0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 -2.1578 1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5665 2.1119 0.3929 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.4474 -1.7625 -1.1211 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0720 0.7928 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1096 0.1637 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5175 3.1653 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8264 2.4994 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 -1.5020 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 -2.3573 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4657 -2.8152 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 -1.1354 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6458 -2.2964 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 -1.5630 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 -2.7239 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 -0.4142 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2058 -1.5190 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3418 -0.4305 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 0.6393 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2695 0.6068 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0495 1.6602 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9016 1.6764 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5356 -0.5326 2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6471 3.7174 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9476 0.1439 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6295 0.9527 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 0.8431 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 -0.0333 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6382 2.9187 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2832 3.2073 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9376 4.1154 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5788 1.7339 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1492 3.4665 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6006 2.5593 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -3.1671 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 -3.6634 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 -0.5422 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -2.5846 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 -1.2763 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7906 -3.3410 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6018 -1.2313 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 -1.2752 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0781 0.7071 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6618 2.4650 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4760 -0.3894 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7387 -0.5637 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6284 -1.4746 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7327 4.2541 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 3.3410 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4672 4.4414 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[(3,4-dimethoxybenzoyl)amino]methyl]phenoxy]-N,N-dimethylethanamine oxide
4.2 InChl
InChI=1S/C20H26N2O5/c1-22(2,24)11-12-27-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(25-3)19(13-16)26-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
4.3 InChlKey
PZXRVVNIISGQFI-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+](C)(CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC)[O-]
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
