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
4.7570 1.6976 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 -1.8894 0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 -2.7723 -0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5900 -1.0607 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 0.1182 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 0.2113 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 0.4596 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 -0.1930 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 1.0848 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 -1.1779 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 0.7549 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 -0.6457 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 -1.5077 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 1.4794 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 -0.5413 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 -0.2345 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 1.8907 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0127 1.0337 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1214 1.2920 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 1.3567 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7985 -1.0861 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 2.0998 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1381 -1.9555 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 2.1620 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2286 -0.8592 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 2.8776 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0450 1.3670 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 -2.0175 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 -3.3088 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7360 2.1658 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3801 0.9902 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3649 0.5186 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4504 -0.6075 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C15H14O4/c1-19-13-8-10(7-12(16)9-13)5-6-11-3-2-4-14(17)15(11)18/h2-9,16-18H,1H3/b6-5+
4.3 InChlKey
FLVGCCAMNYCNKH-AATRIKPKSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)C=CC2=C(C(=CC=C2)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=CC=C2)O)O
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
