3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-4.3798 1.4622 0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 -2.4770 -0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 -2.5346 0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8123 1.7081 -0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5394 0.9827 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6580 -0.5482 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 -1.2288 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1801 -0.5663 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2322 0.7217 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7504 1.6070 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 1.5071 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9471 -1.2289 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 1.3211 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -0.6244 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 0.6489 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 -1.3044 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7476 -0.4762 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9548 -1.0604 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 -0.3324 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 0.9661 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4042 -0.9610 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4437 1.6547 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6132 -0.2724 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6330 1.0354 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5474 -0.9040 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7715 -0.8495 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4038 -1.1765 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -2.2875 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7850 1.3032 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6838 2.7013 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6925 1.3161 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4558 2.6026 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5996 1.1701 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3745 1.1873 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1130 2.3129 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 1.1428 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -2.7709 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6318 0.5957 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 -2.1407 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 1.4813 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4053 -1.9790 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4470 2.6716 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5363 -0.7599 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6397 2.5978 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+
4.3 InChlKey
UDSAJERKQRQHJR-WEVVVXLNSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C
4.5 lsomeric SMILES
CC1(CCC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)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
