3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-4.2259 -0.3897 -0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 1.9670 1.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 2.3558 -0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 -2.1888 -0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 -1.2730 0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -0.8242 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 0.8500 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 0.7600 0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4515 0.5722 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 1.9639 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5728 1.0057 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 0.0939 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 1.0221 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 -1.2760 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 -1.4835 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 0.5809 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 -0.7883 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 -1.7247 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -2.7637 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 1.5015 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 1.0344 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9009 -0.4108 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 2.9814 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 -3.5660 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 -0.0074 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 1.4990 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 -0.1570 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7494 1.8027 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 1.9723 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8897 2.9540 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 2.0457 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6256 0.7243 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 0.4089 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8627 2.6892 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -1.6193 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4102 -1.4298 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 -2.7696 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4578 -2.7326 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9016 -2.8940 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1455 -3.6335 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 2.5707 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4418 1.7152 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1630 3.8652 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4959 2.3180 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 3.3030 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3182 -4.1482 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0492 -3.8345 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3021 -3.8414 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 22 1 0 0 0 0
6 22 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 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3-ethoxy-2-hydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C18H24O6/c1-6-23-18(2,3)15(19)9-12-13(21-4)10-14-11(17(12)22-5)7-8-16(20)24-14/h7-8,10,15,19H,6,9H2,1-5H3
4.3 InChlKey
WSYBTFKCOVCBPI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(C)(C)C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)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
