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
0.1207 0.0188 -0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 3.7370 0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0313 2.7513 0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4896 -1.8506 -0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 1.4000 2.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1303 -0.0981 -0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 0.9756 0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2984 2.4034 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4698 0.2125 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 1.4489 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 2.6310 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -0.8968 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1289 0.6932 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 1.5718 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 -2.2212 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6731 -0.7759 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2386 0.4543 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0891 0.9204 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5150 0.2004 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 -3.0631 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 0.6548 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -0.0651 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 0.1619 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1727 -3.5653 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 -4.4007 1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 -3.2984 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 0.7930 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8826 3.1300 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 2.5819 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 -2.0698 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 -2.7929 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3176 0.5413 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 0.0263 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 -3.2966 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1765 0.8335 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1538 -0.4466 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9936 2.6195 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4128 -1.5780 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8815 1.8677 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8338 -4.5614 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8081 -3.9073 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4766 -5.3821 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 -2.7112 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4926 -4.2503 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 -2.7670 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6530 0.1158 -0.0088 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 11 2 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 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
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
24 25 1 0 0 0 0
24 26 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1
4.3 InChlKey
VBOYLFNGTSLAAZ-SFHVURJKSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=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
