3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
0.2928 -0.3595 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5908 -0.2044 1.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 -1.8799 0.9331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 -2.1346 -0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 -1.3302 0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 -0.3185 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 0.4882 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 0.0202 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 -1.0871 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5876 1.7151 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 0.5264 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 1.3133 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 -0.2422 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 -0.8711 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3642 -1.0489 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 1.3182 -2.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 0.8238 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 -0.4693 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 3.0979 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5967 0.6427 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 1.1711 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 2.0176 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -1.6449 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 2.1511 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 0.7135 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 1.7375 -2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 1.1390 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1086 3.7733 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6678 3.4722 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 3.1272 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 -2.3343 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -2.6065 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2944 -0.8800 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4831 0.5493 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8892 0.3177 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2954 1.6955 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 18 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 11 2 0 0 0 0
7 16 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol
4.2 InChl
InChI=1S/C15H16O5/c1-8-4-11(16)14(18)13(5-8)20-15-9(2)6-10(19-3)7-12(15)17/h4-7,16-18H,1-3H3
4.3 InChlKey
JGXPRDVSWGDODG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2C)OC)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
