3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
3.9862 -1.2904 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6729 -1.2943 -1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 2.5078 -0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 2.6239 0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1344 -1.7239 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9053 -0.1945 0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1130 -0.7275 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 0.9051 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7738 0.5559 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -0.7142 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8267 -1.8197 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0862 0.4033 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 1.2705 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 -1.3218 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3996 0.6813 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 -0.6074 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 1.3881 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 0.5844 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 1.0229 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 0.3006 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 -0.6710 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6455 0.6077 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8673 -1.3543 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8494 -0.0756 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9603 -1.0568 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 0.1931 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2808 0.8315 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4600 1.9028 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6998 -2.1961 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1644 -1.4494 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1755 -2.6859 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6487 1.1283 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9760 0.0094 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4151 0.9336 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 -2.3162 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4532 -1.6352 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5458 -1.0765 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7422 2.8464 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9700 -0.3719 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 1.9700 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 -0.9200 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 1.3683 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 -2.1132 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6973 0.1603 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0320 -2.3655 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 17 2 0 0 0 0
5 25 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H20O5/c1-20(2,24)18-11-15-17(25-18)10-8-14(19(15)23)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+
4.3 InChlKey
ZRPXWNBCRBPVHB-WEVVVXLNSA-N
4.4 Canonical SMILES
CC(C)(C1CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
CC(C)(C1CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)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 |
| 补骨脂 |
Malaytea Scurfpea |
Psoralea corylifolia |
7. 相关靶点
8. 相关疾病
