3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-2.4892 -1.4830 1.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5529 1.8059 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 1.8109 -0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 -2.9336 -0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 -1.2161 0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 4.0736 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 0.4450 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3351 -0.1792 0.5833 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5148 -0.3350 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -0.5642 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 0.4832 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5493 -0.2407 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 0.5139 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 -1.8551 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1683 0.3283 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -0.9719 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7837 -2.0604 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 1.4949 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 2.7200 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0889 2.9422 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -3.5068 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 -1.2717 1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 0.4410 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6201 0.5565 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.1563 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 -0.5221 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4934 1.0242 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0000 1.0182 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6868 -1.3073 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0727 -0.1286 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5410 0.2168 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6231 -1.7603 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 2.2068 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1639 -3.0722 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0866 1.3690 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1557 3.5956 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4641 -4.1208 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 -4.1485 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 -2.7421 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8837 -2.1231 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 -0.3440 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4446 -1.4059 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 7 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 20 2 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 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m0/s1
4.3 InChlKey
JVCJUTNJQMKKCK-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O
4.5 lsomeric SMILES
CC(C)([C@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O
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
