3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 0 0 0 0 0 0999 V2000
-0.3185 -2.8598 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2291 0.9409 2.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 0.5938 -2.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5633 1.6891 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4324 2.9440 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6070 1.2357 -1.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 -1.9434 0.8544 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 -0.8556 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 -2.2262 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -0.2583 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 -2.8081 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9516 1.1135 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3429 -2.0425 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -1.0582 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0729 1.7351 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 -0.6846 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 -0.5095 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 0.4127 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 0.2376 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5434 0.7861 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4930 0.5060 3.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -0.0133 -3.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2186 3.0649 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 -0.1532 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6857 -0.9454 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 -2.9266 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 -2.1391 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2652 -0.1694 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 -0.9365 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -3.7912 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 -2.9341 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 1.0171 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0929 1.7928 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -1.2002 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 -1.1352 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 -0.8519 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1605 3.3534 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 0.7840 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 -0.5636 3.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9024 1.0362 4.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 0.3834 -4.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5213 -1.0983 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 0.2638 -3.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5381 3.3777 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7596 3.2468 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1351 3.6569 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 15 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
4.2 InChl
InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)
4.3 InChlKey
MPTXLVRHYGBOQY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NCCCCCC(=O)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
