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
-2.0940 2.3579 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 -0.7341 1.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 -2.1992 1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9760 -0.3136 -0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 1.2630 0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 -2.8009 -0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5828 -1.4828 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 1.5225 0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7632 1.4183 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 2.6194 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 0.2020 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0879 0.0715 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 1.1516 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 0.6468 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0118 1.0164 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7754 -1.1315 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0842 -1.2538 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6994 -0.1844 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 -0.7359 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 1.3141 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6715 2.1489 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 -2.5315 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 0.5990 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 -1.4511 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4214 -0.7837 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4584 2.6758 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 -3.4049 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 1.7459 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0044 2.4211 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 0.9511 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 2.7467 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 3.5814 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -1.2003 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 2.3884 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 2.2064 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7607 2.0487 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4748 3.1019 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7510 -2.3499 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0933 -2.9797 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 -3.2855 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 -1.9590 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3240 -1.2055 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2907 -0.8567 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1682 3.1761 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 2.9374 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4595 3.0386 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 -3.2825 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6245 -3.0519 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1735 -4.4801 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 41 1 0 0 0 0
4 18 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 25 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
19 24 1 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 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
5,7-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H22O7/c1-9-16(21)10(2)20-15(17(9)22)18(23)12(8-27-20)5-11-6-13(25-3)19(24)14(7-11)26-4/h6-7,12,21-22,24H,5,8H2,1-4H3
4.3 InChlKey
JYKPEDLHLKPUKC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC(=C(C(=C3)OC)O)OC)C)O
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
