3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.8782 -0.3579 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 -2.9874 1.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1797 -1.5697 1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6969 2.4006 -1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 -2.1471 -1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5019 -1.7416 -0.3832 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8904 -2.3385 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 -0.1538 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 -1.8461 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 -1.0231 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3793 -2.2040 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 1.0062 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 -1.2477 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3631 -0.7537 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 1.9570 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 -2.5417 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2548 -1.3449 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 1.2779 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9225 0.3974 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 -2.0406 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 -0.6970 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 -2.6388 -1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 3.0189 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 0.7263 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 3.2515 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 1.8482 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5995 4.3327 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 2.4036 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6435 3.2406 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 1.7727 2.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 -2.2761 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6225 -3.4003 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4175 -1.8220 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 -0.6921 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 2.4739 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 1.3953 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 -3.0132 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 0.6153 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 -1.2662 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 -0.7736 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 -3.1823 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 3.6741 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0350 0.8428 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0795 -1.2010 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 2.4210 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5613 -1.4399 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1868 4.9391 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 5.0015 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 3.8946 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 1.6411 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6655 1.8880 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 3.0445 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1600 3.2395 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3078 3.7079 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7454 3.8569 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8938 0.9463 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 2.6812 2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 1.6923 3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 18 1 0 0 0 0
4 45 1 0 0 0 0
5 20 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
15 23 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 22 2 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)23-13-22(29)24-21(28)12-20(27)18(25(24)30-23)9-6-15(3)4/h5-6,8,10-12,23,26-28H,7,9,13H2,1-4H3/t23-/m0/s1
4.3 InChlKey
BMIMEYWWZBBDCM-QHCPKHFHSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)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
