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
3.3361 -2.0394 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7120 -0.7564 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8361 2.0084 0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -1.2448 0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 -1.9329 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4059 1.5209 0.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 0.0772 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 -0.6760 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3149 1.4625 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -0.0291 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -0.5806 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 -0.2074 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6632 1.3638 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 2.1095 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 -0.0523 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 -0.8086 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 -1.0187 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 1.1805 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0768 -0.4420 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 1.7572 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2150 0.9459 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -2.6378 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4535 2.0759 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 -1.5553 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 3.1950 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 0.8950 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7561 -2.1020 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0941 1.8483 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 2.8397 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0396 -2.3041 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -2.4022 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9883 -3.7222 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4492 -0.1400 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6920 2.9678 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8959 -0.6790 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 2.4881 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 19 1 0 0 0 0
4 35 1 0 0 0 0
5 16 2 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
9 14 2 0 0 0 0
9 23 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O6/c1-22-16-9(3-7-13(19)15(16)21)2-5-11(17)10-4-6-12(18)14(20)8-10/h2-8,18-21H,1H3/b5-2+
4.3 InChlKey
BICPGUILWBQAEY-GORDUTHDSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1O)O)C=CC(=O)C2=CC(=C(C=C2)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1O)O)/C=C/C(=O)C2=CC(=C(C=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
7. 相关靶点
8. 相关疾病
