3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
0.4238 -0.8245 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5904 1.4544 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 2.0443 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 -1.6724 0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5929 -3.3622 0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 -0.4293 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9927 -1.5663 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6322 0.3939 0.2319 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5472 -1.1475 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 0.0907 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 -0.3849 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 1.4530 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 -1.6704 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 2.4159 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 -0.2895 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 0.6291 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0494 -1.3599 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2937 -0.1049 -2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 1.9995 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 3.6626 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9270 -1.0880 1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 0.1361 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 3.3814 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 -0.4255 2.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 -1.1717 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3536 -2.1641 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9812 -0.8445 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 0.2573 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0677 -2.3388 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3228 -2.0457 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6588 0.8775 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 -2.4335 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 -2.2907 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1662 -0.6746 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 -0.1396 -3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2974 0.8970 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 -0.2559 -3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3461 2.7326 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9729 4.6447 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1533 -1.8903 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8633 -1.5395 2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7663 -0.3855 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0118 0.8473 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3605 2.0029 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 3.9905 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 0.0867 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 -0.9737 3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4588 -1.5426 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 44 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 21 1 0 0 0 0
11 24 2 0 0 0 0
12 14 2 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 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
25 26 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C21H22O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12,17,22H,1,4,6,10H2,2-3H3/b14-8+
4.3 InChlKey
DBHLROWQWPSCQG-RIYZIHGNSA-N
4.4 Canonical SMILES
CC(=C)C(CCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)O
4.5 lsomeric SMILES
CC(=C)C(CC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)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
