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
-4.8051 0.0722 -0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 -3.4049 -0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 -2.9275 0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3146 2.2278 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 1.4260 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0795 2.3233 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 -0.3105 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 0.5395 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2762 1.3204 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 2.0265 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8172 1.9139 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 0.0560 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 -1.6338 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 -1.2661 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 -2.1105 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 -1.7436 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 -0.7626 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 -1.1529 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0405 -0.2638 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 0.9301 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2475 -0.6395 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0141 1.7712 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3529 0.2018 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2362 1.4071 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3287 3.3503 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6867 2.3004 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1007 0.6832 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8826 0.8525 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0325 2.0715 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5999 1.4013 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1726 3.0377 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 2.5791 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 0.7249 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9933 -2.2885 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 0.2530 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 -3.8338 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1008 -2.1811 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9867 1.2453 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3541 -1.5746 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9122 2.7052 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3023 -0.0871 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0542 3.0157 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 15 1 0 0 0 0
2 36 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 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 12 2 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 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 35 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-(7-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H18O4/c1-20(2)10-9-14-11-16(18(23)12-19(14)24-20)17(22)8-5-13-3-6-15(21)7-4-13/h3-12,21,23H,1-2H3/b8-5+
4.3 InChlKey
LYPURLGLYLCBSU-VMPITWQZSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC(=C(C=C2O1)O)C(=O)C=CC3=CC=C(C=C3)O)C
4.5 lsomeric SMILES
CC1(C=CC2=CC(=C(C=C2O1)O)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 |
| 补骨脂 |
Malaytea Scurfpea |
Psoralea corylifolia |
| 破故纸 |
fruit of Malaytea scurfpea |
Fructus Psoraleae Corylifoliae |
7. 相关靶点
8. 相关疾病
