3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.8588 -0.2367 -0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5243 2.2252 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 3.8214 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8492 0.2363 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2112 4.1551 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2074 -3.4615 -0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 0.3188 0.4168 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3936 1.6709 -0.2044 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1114 1.9992 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 2.6159 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 -0.6933 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2173 0.6101 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 2.7970 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 0.0199 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -1.2934 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 -1.0236 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 0.8142 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5143 2.1995 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7648 -2.2237 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6214 -1.9540 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2060 -2.5540 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -1.0834 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 -1.2724 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2982 -2.1983 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6723 -2.2307 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 -3.2587 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 0.4395 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5896 1.6057 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -1.0590 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4065 -1.0464 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 -0.5758 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 2.8137 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 3.0423 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 -2.6878 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9545 -2.2046 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 4.4602 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 -1.2453 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 -1.7963 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7034 -0.5620 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3847 -3.5688 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8448 -3.1941 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4366 -2.0915 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8127 -1.4461 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7819 -3.1468 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1988 -4.2516 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 -3.2344 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 33 1 0 0 0 0
3 10 2 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 13 1 0 0 0 0
5 36 1 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O6/c1-11(2)7-8-25-14-9-15(22)17-16(10-14)26-20(19(24)18(17)23)12-3-5-13(21)6-4-12/h3-7,9-10,19-22,24H,8H2,1-2H3/t19-,20+/m0/s1
4.3 InChlKey
CITFYDYEWQIEPX-VQTJNVASSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O)C
4.5 lsomeric SMILES
CC(=CCOC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)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
