3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
0.4435 2.2551 -1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 2.5549 -1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7553 1.1728 2.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9628 -0.3704 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 0.1197 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5974 0.3035 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 -0.6543 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 -0.4393 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6437 -1.3262 -1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -0.5983 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 1.3645 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 0.7319 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6064 -1.4034 1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8316 -0.8163 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 0.6217 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 1.5236 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 0.5702 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 -0.2040 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 -2.8198 -1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 -2.5860 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 -1.1898 -2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 -0.8724 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 -1.4288 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1507 1.3369 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4861 -0.8911 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0496 -1.7742 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -1.4190 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4479 0.7435 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1110 -3.2770 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4419 -3.3324 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -3.0029 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 -3.1458 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 -3.2700 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6593 -2.2519 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 2.9147 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1450 2.5046 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1677 1.6656 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2031 -0.9359 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 35 1 0 0 0 0
2 16 1 0 0 0 0
2 36 1 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 20 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
17 18 2 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-3-(2-ethyl-4,5-dihydroxyphenyl)benzene-1,2-diol
4.2 InChl
InChI=1S/C16H18O4/c1-3-9-5-12(16(20)15(19)6-9)11-8-14(18)13(17)7-10(11)4-2/h5-8,17-20H,3-4H2,1-2H3
4.3 InChlKey
VGZVGQRDBPFMCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=C(C(=C1)O)O)C2=CC(=C(C=C2CC)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
