3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
5.0580 -0.3965 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 2.3428 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4832 -2.0429 0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2430 -1.2492 -1.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 -2.5155 -0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 0.0060 0.2849 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1923 0.6114 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8469 1.8274 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4570 -0.6349 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 0.1361 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1331 -0.3453 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5497 3.0788 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 -1.0498 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2895 -0.4484 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 1.5141 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -0.6938 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 0.2129 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 -1.2559 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4187 -0.1393 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8829 -1.6081 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2552 -1.4245 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0516 2.0622 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8970 -0.1458 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0950 1.2322 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0995 3.7367 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6061 -2.8104 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9124 0.8193 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2726 0.4289 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1363 1.6439 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7663 2.0097 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7183 -1.4803 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7415 -0.8726 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2525 3.3109 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2925 3.9363 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 2.9541 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4267 0.6754 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 0.9217 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 -1.7301 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1280 0.3022 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1840 -2.3166 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2808 3.1213 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7536 -0.7255 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0618 1.6589 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 3.9551 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3410 4.1414 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 4.2436 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2909 -3.8591 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4374 -2.7414 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9059 -2.5542 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 14 2 0 0 0 0
5 21 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 8 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 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
15 22 1 0 0 0 0
16 23 2 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
butyl 4-[(2,6-dimethoxybenzoyl)amino]benzoate
4.2 InChl
InChI=1S/C20H23NO5/c1-4-5-13-26-20(23)14-9-11-15(12-10-14)21-19(22)18-16(24-2)7-6-8-17(18)25-3/h6-12H,4-5,13H2,1-3H3,(H,21,22)
4.3 InChlKey
KBGBOIIXVNKBFB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2OC)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
