3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.1066 -0.2115 0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6706 3.3120 -0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 1.9087 -0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 3.2346 -0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 -2.7400 0.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2982 0.6035 0.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6935 0.9054 -0.3064 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1204 2.2303 0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2625 -0.2203 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0426 0.9200 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 2.2267 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8819 -1.4512 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 0.8240 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4370 0.8287 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0613 -2.6783 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2739 -1.5447 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0494 -0.4078 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 0.9428 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0419 0.6312 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 -3.2158 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 0.8683 1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4212 0.5567 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9522 0.6753 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 -3.4059 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5978 2.2141 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -3.9482 -1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 -3.0585 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 0.7923 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 2.3887 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3507 -2.4708 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -3.4861 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 -0.4782 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0803 1.0817 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 0.5361 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 4.1346 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 -3.4918 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 0.9596 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 0.4060 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8575 -2.6107 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0226 3.2214 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3551 1.5069 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7279 2.1836 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 -4.1998 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 -4.8572 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0993 -3.2086 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 -2.5261 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 -2.4134 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 -3.9759 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4890 0.7053 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 11 2 0 0 0 0
5 16 1 0 0 0 0
5 39 1 0 0 0 0
6 23 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 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 16 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
24 26 1 0 0 0 0
24 27 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
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,19-20,22-23,25H,9H2,1-3H3/t19-,20+/m0/s1
4.3 InChlKey
CTUJEHJOZXGIIE-VQTJNVASSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)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
