3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-4.1533 0.1328 0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1446 1.3979 0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -2.8618 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 3.4217 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3669 1.0841 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 0.4307 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 -0.0908 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 -0.7363 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 2.2913 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 1.5148 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 0.0228 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 -2.0911 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -0.5505 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3052 -2.6834 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 -1.9161 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 0.2933 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5293 1.5948 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2605 2.2248 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2824 -3.4789 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 1.1443 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2014 -0.4149 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 -0.7923 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 0.7199 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 3.0063 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7667 1.9937 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0781 2.8154 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1249 1.9257 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 0.6556 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 2.2675 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2937 -0.6370 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 -3.7454 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3965 -2.3964 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 -0.1494 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 2.2310 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 -4.3705 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 -3.7836 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 -2.7978 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 30 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(3-hydroxy-3-methylbutyl)-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H18O4/c1-15(2,17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-7,17H,8-9H2,1-3H3
4.3 InChlKey
FYGJNTORCNKCGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CCC1=C(C=CC2=C1OC(=O)C=C2)OC)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
