3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-2.9172 -2.2408 -0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 2.4720 0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4732 1.6793 -0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 -0.1342 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 -0.2651 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 1.1215 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 -1.2643 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1384 -1.1386 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 1.2471 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2962 0.7830 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 0.1170 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 -1.4394 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6849 0.6570 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 -1.5654 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 -0.5172 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3296 -2.0395 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9338 2.5278 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0409 2.0218 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 -2.2557 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 1.7015 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8043 0.2143 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4813 -2.2694 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 -2.4768 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3459 -0.6275 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 -3.0220 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6312 -1.4186 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7044 -1.6555 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 3.5778 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3896 1.9753 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3168 2.2125 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4058 1.4207 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 8 2 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,5-dimethoxyphenyl)phenol
4.2 InChl
InChI=1S/C14H14O3/c1-16-13-7-11(8-14(9-13)17-2)10-4-3-5-12(15)6-10/h3-9,15H,1-2H3
4.3 InChlKey
XXOINLOWOCJSGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)C2=CC(=CC=C2)O)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
