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
-4.6727 1.7597 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7037 1.7341 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 -1.3899 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2913 -0.5160 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 -0.5641 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 -2.3587 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -2.3626 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 0.3329 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4704 0.3250 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1695 -0.6691 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 -0.6812 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 1.1115 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 1.0973 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3265 0.1096 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 0.0911 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 0.9999 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5707 0.9805 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6710 -3.0984 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1297 -1.8287 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0828 -2.9165 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9347 -2.9802 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 -3.0575 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 -1.8360 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 0.4336 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 0.4367 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 -1.3369 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0643 -1.3571 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 1.8023 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7926 1.7871 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0551 0.0196 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0769 -0.0041 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6587 2.3170 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6927 2.2917 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 32 1 0 0 0 0
2 17 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 2 0 0 0 0
4 10 1 0 0 0 0
5 9 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 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
4.2 InChl
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
4.3 InChlKey
IISBACLAFKSPIT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)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
