3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-1.2277 -1.7384 0.5518 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9051 -0.9192 0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3533 -1.8610 -0.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 1.5764 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5814 0.8467 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 2.0868 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 0.3624 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 1.0431 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 -0.9054 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0405 1.2073 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 0.4465 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 0.6642 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5641 -1.3377 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3577 0.7749 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6196 -0.4976 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 -0.5292 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 -0.3115 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4144 -0.9083 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 2.4334 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0044 0.9061 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 1.5141 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 -0.0089 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 2.8230 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 2.6549 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8482 2.2012 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9728 0.7313 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 1.1224 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -2.3293 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1758 1.4341 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6704 -0.9870 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 -0.6025 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -2.5738 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9011 -1.8215 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7287 -2.1642 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 32 1 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
3 18 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C15H16O3/c16-13-7-4-11(5-8-13)2-1-3-12-6-9-14(17)10-15(12)18/h4-10,16-18H,1-3H2
4.3 InChlKey
OKSKNGMIUSMMMM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCCC2=C(C=C(C=C2)O)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
