3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.5509 0.2058 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 -2.0803 -0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7549 0.7266 -0.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2758 -1.2126 -0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5155 0.9392 -0.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 0.5352 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 0.2386 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 0.4055 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 0.3314 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -0.9086 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0550 -0.8621 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5286 1.4320 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 1.4784 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 1.5014 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3226 -0.8114 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1606 0.3815 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 0.1635 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7302 1.3805 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 -0.9325 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7972 0.0373 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 -2.9493 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 1.5602 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -0.1316 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6455 -1.7585 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 2.3398 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 2.4157 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 2.4541 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 -1.6729 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 1.1251 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5554 -0.5877 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2605 2.2461 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 -1.8982 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 -3.8350 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 -2.4589 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 -3.2656 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7168 0.7494 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2300 -1.2874 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 20 1 0 0 0 0
4 37 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzoic acid
4.2 InChl
InChI=1S/C16H16O5/c1-20-15-8-12(9-17)4-7-14(15)21-10-11-2-5-13(6-3-11)16(18)19/h2-8,17H,9-10H2,1H3,(H,18,19)
4.3 InChlKey
GUWHVAKCCRJQTF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CO)OCC2=CC=C(C=C2)C(=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
