3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-0.7627 0.9640 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 1.2801 -0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 -1.2805 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 -0.2865 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -0.6034 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 -2.0012 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 -2.4482 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 0.7491 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4395 -0.5373 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 0.0633 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8649 -0.6375 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7335 1.6255 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 0.6959 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -0.0048 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 0.3391 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 0.6618 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 1.4206 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0866 -2.8208 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -1.3460 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 -2.4455 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 -3.1412 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3551 -3.0442 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 -2.1017 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 -1.3512 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 0.1069 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6642 -1.1436 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 2.4723 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 1.2128 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -0.0347 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2360 0.1812 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 2.1031 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 1.7577 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 1.6898 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 16 1 0 0 0 0
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 14 2 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4-hydroxyphenyl)propan-2-yl]phenol
4.2 InChl
InChI=1S/C15H16O2/c1-15(2,11-7-9-12(16)10-8-11)13-5-3-4-6-14(13)17/h3-10,16-17H,1-2H3
4.3 InChlKey
MLCQXUZZAXKTSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC=CC=C2O
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
