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
-0.0493 -2.8256 -0.6432 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 0.9325 0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 1.1957 1.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6696 -2.5483 -0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8499 -1.2709 1.9206 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3132 1.8014 -0.7635 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -1.0995 0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1967 -2.0252 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9689 -0.7791 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 -0.1925 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8273 -0.3299 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -2.0704 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 -0.0680 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 -0.6593 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2968 -2.6638 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4602 -1.9558 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 -0.4543 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 0.0917 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 0.5105 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0865 0.2619 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0826 1.2267 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1703 1.1023 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 1.1530 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1037 2.4767 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4079 3.3901 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 3.1724 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3866 1.6275 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 -1.7136 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 -2.7163 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 -1.4846 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3561 -3.6739 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 0.4911 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4967 -0.5819 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 0.6290 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9020 0.1291 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1414 1.8814 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0718 0.7751 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 1.5460 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 -3.4426 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 -1.2312 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4727 2.8519 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3644 3.8987 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 4.1474 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 3.9044 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8178 2.5020 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9384 3.7043 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2139 2.2567 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7516 0.5948 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1160 1.9768 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 17 1 0 0 0 0
5 40 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
17 20 1 0 0 0 0
18 23 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 24 2 0 0 0 0
23 37 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
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-9,15,22-24H,6,10H2,1-3H3/t15-/m1/s1
4.3 InChlKey
OLQBBSLOQUEHDZ-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC[C@@H](C2=O)C3=C(C=C(C=C3)OC)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
