3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-1.1318 1.0921 1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 2.0233 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 0.6287 1.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 -0.5977 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 -1.6068 -1.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -1.3816 -0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5360 0.6486 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 0.4292 0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1513 1.3622 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1438 0.3463 -2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7436 -0.2086 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 0.2402 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -1.1230 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 1.2905 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3766 0.4841 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -3.3915 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1209 -2.0022 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 1.7467 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 2.5631 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8625 2.7932 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -3.3241 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 -4.3972 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 1.9301 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0143 0.9004 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6030 -0.4461 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 -0.6099 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4515 2.4088 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 1.2234 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 -0.6721 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 1.0522 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0092 0.4578 -2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5840 -0.0315 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5001 -1.2758 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1088 0.0459 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 -1.6485 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 -1.0493 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 -3.7176 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2771 2.1952 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 3.3906 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 1.5707 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1497 3.7920 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 -2.9962 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2231 -4.3046 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 -2.6169 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7088 -4.1444 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4220 -5.4060 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9247 -4.4176 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4881 2.9120 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0435 1.0294 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 38 1 0 0 0 0
3 8 1 0 0 0 0
3 40 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 17 2 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 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 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one
4.2 InChl
InChI=1S/C19H24O6/c1-11(2)14(20)9-13-15(24-10-16(21)19(3,4)23)7-5-12-6-8-17(22)25-18(12)13/h5-8,11,16,21,23H,9-10H2,1-4H3
4.3 InChlKey
DMSHDRKZHASQRO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC(C(C)(C)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
