3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-0.8141 -1.5940 -0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 -2.6025 -0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 0.3324 1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8983 1.2753 -0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0670 0.8640 0.6922 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 -0.2309 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0608 -1.5957 0.3916 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3650 2.1519 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 -1.7362 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5824 2.3138 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 3.2700 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -1.0546 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9865 -0.3208 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -1.2472 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 0.0378 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 0.2271 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 -0.6993 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3116 0.6087 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4928 -0.2117 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9071 -0.1661 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 -1.7810 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4377 2.2199 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 0.7671 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 -2.7409 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 -0.9922 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9975 1.7166 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5247 2.0550 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6210 3.3560 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6071 3.1650 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2739 4.2485 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9674 3.2715 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 -2.5288 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4290 -0.1703 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -1.8411 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 0.7983 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 -0.8768 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7682 0.7220 1.3801 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 7 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 37 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid
4.2 InChl
InChI=1S/C13H19NO4/c1-9(2)14-7-11(15)8-18-12-5-3-10(4-6-12)13(16)17/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17)
4.3 InChlKey
WONQRVASZHJNFS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=C(C=C1)C(=O)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
