3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-4.0384 1.8771 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 -1.2992 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0399 0.9928 1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5907 -1.7200 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4845 -2.6124 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9469 0.1310 -0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 0.5322 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6171 -0.0083 -0.5416 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8011 -0.1312 0.7622 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3315 -0.2432 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8063 0.5465 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 -0.2922 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4626 0.8312 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2232 -1.6143 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8865 0.6899 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4191 -0.5868 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7383 1.7916 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7754 -0.7941 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1016 1.5999 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 0.3095 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 0.6635 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1456 -1.0077 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9400 -0.4594 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7964 1.0061 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2613 1.1518 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8979 0.0829 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9176 -1.3490 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4529 -0.2180 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 1.8389 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 2.1856 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 -1.5602 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 0.8282 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 2.8042 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1698 -1.8008 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7512 2.4674 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 1.0013 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 30 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 14 2 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-(1,2,3-trihydroxy-3-methylbutyl)chromen-2-one
4.2 InChl
InChI=1S/C14H16O6/c1-14(2,19)12(17)11(16)9-5-7-3-4-8(15)6-10(7)20-13(9)18/h3-6,11-12,15-17,19H,1-2H3
4.3 InChlKey
UWTSEUOPXSZNNG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(C(C1=CC2=C(C=C(C=C2)O)OC1=O)O)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
