3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.4086 -0.1541 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7791 1.6262 -0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 -3.8641 0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3830 0.3972 -2.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9038 0.0715 0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5784 0.7262 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 -0.3678 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3356 -1.6107 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 2.0649 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9647 0.5712 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 -1.2249 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7230 -1.7701 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 -2.7468 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5354 -0.6743 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -2.4660 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 2.7584 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 -0.8837 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 3.1841 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4571 -0.3984 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 -1.0469 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 -0.0762 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 3.8713 2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8780 2.9774 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 -0.7248 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 -0.2394 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2219 1.9465 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7117 2.7350 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1850 -2.7315 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6143 -0.8055 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6697 -3.2872 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 2.9413 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -0.2713 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 -1.4189 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9638 3.2806 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6398 4.0075 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 4.8600 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6510 2.3122 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7506 2.5455 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 3.9431 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5662 -0.8556 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 1.3298 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 0.4457 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2677 -0.1051 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 13 2 0 0 0 0
4 21 1 0 0 0 0
4 42 1 0 0 0 0
5 25 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 24 2 0 0 0 0
20 33 1 0 0 0 0
21 25 2 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O5/c1-11(2)3-5-13-15(21)8-6-14-17(23)10-19(25-20(13)14)12-4-7-16(22)18(24)9-12/h3-4,6-10,21-22,24H,5H2,1-2H3
4.3 InChlKey
MXLIDQIPMAHDLB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C
4.5 lsomeric SMILES
-
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 |
| 破故纸 |
fruit of Malaytea scurfpea |
Fructus Psoraleae Corylifoliae |
7. 相关靶点
8. 相关疾病
