3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
1.0003 -0.8570 0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 1.7881 0.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 3.7561 -0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2648 2.2396 -0.7604 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6726 0.0008 1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7099 -1.0028 -0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9604 0.4576 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 0.3518 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 1.4474 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7458 -0.7128 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1914 -0.0113 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5964 1.3112 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 1.6625 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 2.6553 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 2.7588 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 -0.2691 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 -0.9656 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2718 -1.5827 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9953 -2.8783 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 -0.0110 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1594 -0.7739 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 -0.2565 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5275 -1.0192 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 -3.6883 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 -3.6402 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3752 -0.7605 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 -1.2489 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6151 -0.3588 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3861 3.6994 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6779 -1.9622 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9651 -1.0871 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0892 0.3831 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -0.9799 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9270 -1.4115 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 2.6908 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1027 3.5764 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 -3.0945 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1197 -4.5452 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7518 -4.0569 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 -3.0617 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 -4.0950 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 -4.4484 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4872 -0.5210 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2007 -0.4737 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 12 2 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 26 2 0 0 0 0
23 26 1 0 0 0 0
23 34 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C20H18O6/c1-10(2)3-5-12-15(22)8-17(24)18-19(25)13(9-26-20(12)18)11-4-6-14(21)16(23)7-11/h3-4,6-9,21-24H,5H2,1-2H3
4.3 InChlKey
WSOHPJFMARQRFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3)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
7. 相关靶点
8. 相关疾病
