3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-2.3898 -4.6819 -0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1351 0.2518 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6879 -0.9956 -0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 3.5324 0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5383 3.4513 0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 4.1367 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0600 -0.8405 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -4.0663 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 -2.5924 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 -1.7730 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3948 -0.3634 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 0.6297 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0788 -4.1325 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 -4.8476 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8672 1.9401 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 -0.0405 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 2.2676 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 1.2724 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 2.9685 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 1.2139 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5576 2.5129 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 0.6758 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 0.1954 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 0.6464 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 -0.3139 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 0.1370 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7934 -0.3433 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7530 -0.8410 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 -2.5674 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -2.1051 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -2.2546 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 -1.7716 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 -3.5697 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 -3.7641 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 -5.1730 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2708 -5.9023 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 -4.8294 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8183 -4.4331 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2819 -4.6331 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2221 1.5271 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 -0.5877 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2029 0.2108 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4999 1.0169 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9448 4.1351 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 3.0273 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4960 -0.6868 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 0.1438 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 0.1765 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2562 -1.4823 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7439 -1.2703 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 41 1 0 0 0 0
4 17 1 0 0 0 0
4 44 1 0 0 0 0
5 21 1 0 0 0 0
5 45 1 0 0 0 0
6 19 2 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C21H22O7/c1-21(2,26)9-8-13-14(22)10-15(23)16-17(24)18(25)19(28-20(13)16)11-4-6-12(27-3)7-5-11/h4-7,10,22-23,25-26H,8-9H2,1-3H3
4.3 InChlKey
VAYWXTLNNGACLF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)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
