3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.8894 -0.3037 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0223 -2.7554 2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6744 -3.2334 -2.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1843 -1.3977 1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7339 2.3526 -1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0979 -2.0579 -0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 -1.6721 -0.1730 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8859 -2.1587 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 -1.7802 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 -0.0949 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0133 -0.9065 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3767 -2.0245 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 1.0107 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8629 -1.0939 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 -2.5564 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 -0.6361 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 -1.1834 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9654 1.9010 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1565 1.2834 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 0.4590 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 -1.9594 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 -2.6459 -1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 -0.4417 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 3.0368 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 0.9523 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0241 3.2976 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 2.1232 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 4.4532 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0160 2.4052 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5382 3.4819 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4977 2.1449 2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -2.2551 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 -3.2112 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 -1.5701 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4713 -0.4749 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 2.3478 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 1.2962 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0014 0.6772 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 -3.2528 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1058 -0.9821 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 -0.4595 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 3.7257 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9888 0.9975 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 -3.6495 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0878 -1.0386 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6779 2.3828 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 -2.6358 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2558 5.0927 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1764 5.0727 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1304 4.0894 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 1.5943 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 1.9488 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6830 3.0038 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 3.4114 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1852 4.0189 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 4.0723 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8359 1.2919 2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 3.0313 2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2328 2.1916 3.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 44 1 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
5 19 1 0 0 0 0
5 46 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O6/c1-13(2)5-7-15-9-17(20(28)10-18(15)26)23-12-22(30)24-21(29)11-19(27)16(25(24)31-23)8-6-14(3)4/h5-6,9-11,23,26-29H,7-8,12H2,1-4H3/t23-/m0/s1
4.3 InChlKey
IPNPAENNCXAVSJ-QHCPKHFHSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)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
7. 相关靶点
8. 相关疾病
