3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-4.3620 -1.5001 -0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 2.4832 0.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 2.5137 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8389 -1.6785 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5956 -0.9272 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5033 0.4786 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1549 0.5350 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2135 -0.7632 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 -1.8644 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5742 -0.9485 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3623 1.1694 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 1.2121 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 -1.3797 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 0.5942 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 -0.7010 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 1.2822 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 0.4633 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9644 1.0527 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2460 0.3350 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2613 -0.9434 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4103 0.9523 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4743 -1.6231 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6233 0.2725 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6554 -1.0152 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4127 0.9442 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0784 -1.5534 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1903 -2.8924 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3946 -1.8994 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2097 -0.3183 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6705 -1.9609 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5716 -0.5969 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 2.1760 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 -2.3865 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 -1.2079 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 2.7661 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 -0.6049 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 2.1293 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 -1.4483 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4016 1.9543 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 -2.6239 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5400 0.7509 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6753 -2.5542 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+
4.3 InChlKey
IQHPDUUSMBMDGN-WEVVVXLNSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C
4.5 lsomeric SMILES
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C
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 |
| 破故纸 |
fruit of Malaytea scurfpea |
Fructus Psoraleae Corylifoliae |
7. 相关靶点
8. 相关疾病
