3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.7425 -0.9067 -0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 1.8467 -0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 -0.6721 1.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 -0.0839 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6148 1.2946 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1268 0.1982 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 -0.6336 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7722 -2.2168 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6862 2.1297 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1893 2.6046 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 1.5800 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -2.6989 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6745 2.4745 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4738 -0.3893 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -2.4437 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 -3.3967 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 3.3785 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 1.4491 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6007 -2.8922 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -3.8451 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8215 3.2570 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6947 1.3275 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 -3.5929 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 2.2316 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2279 -1.7029 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 -2.2383 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 -2.8921 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 3.2079 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 3.6553 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 2.2701 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7782 2.2386 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6133 -1.3169 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2678 0.3032 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8019 -1.8961 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7630 -3.5970 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 4.1805 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 0.7391 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1191 -2.6940 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 -4.3899 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4115 3.9604 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 0.5283 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2632 -3.9413 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 2.1366 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4988 -1.0513 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3,4-bis(phenylmethoxy)phenyl]methanol
4.2 InChl
InChI=1S/C21H20O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2
4.3 InChlKey
LADVXQNFPXBLDY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)CO)OCC3=CC=CC=C3
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
