3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-2.5714 1.7830 -1.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 1.7836 1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9368 -2.4479 0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 -2.4463 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 2.0723 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 2.0851 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 0.8821 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4685 0.8824 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4313 0.7907 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4325 0.7913 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 -0.1448 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3358 -0.1444 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 -0.3276 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2639 -0.3265 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1663 -1.2631 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 -1.2622 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1296 -1.3544 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 -1.3532 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 2.1395 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 2.9860 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1391 2.1524 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 2.9977 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5890 -0.0899 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 -0.0889 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 -0.4008 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -0.3994 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 -2.0605 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 -2.0596 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2843 1.5448 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2861 1.5456 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 -2.3452 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5444 -2.3433 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 29 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 31 1 0 0 0 0
4 18 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C14H14O4/c15-11-5-3-9(13(17)7-11)1-2-10-4-6-12(16)8-14(10)18/h3-8,15-18H,1-2H2
4.3 InChlKey
WKIFTWPZTZUMRN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)O)CCC2=C(C=C(C=C2)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
