3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
0.5553 0.9005 -0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 2.4015 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 -2.3550 0.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 -4.5861 0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8625 0.5938 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 1.6219 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2739 -0.7367 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1379 1.2802 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 -1.0174 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5889 -0.0255 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 3.0385 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2962 1.1283 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 -1.8419 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 1.3088 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 1.5284 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 3.4601 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 1.7221 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 -3.1003 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1555 -3.4257 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9169 0.5828 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0316 0.5366 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2782 0.3706 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1686 -0.7468 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7007 -1.8542 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3971 -0.7847 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 -0.2522 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 3.6737 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 0.2180 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 1.9458 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 -1.6453 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6456 2.0747 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 4.4305 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6750 2.3989 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 2.2967 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 -3.9271 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9837 0.6109 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 1.0486 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1967 -0.4643 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 -0.1924 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6755 1.1343 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4639 -2.6301 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8103 -2.3414 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4636 -1.4679 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0762 -1.6077 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7606 0.0004 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
10 26 1 0 0 0 0
11 16 2 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 2 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2E,5E)-3,7-dimethylocta-2,5,7-trienoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C21H20O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h4-5,7-10,12-13H,1,6,11H2,2-3H3/b5-4+,15-9+
4.3 InChlKey
SFUVOLKWTCFJSX-YUQKSTFXSA-N
4.4 Canonical SMILES
CC(=C)C=CCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C
4.5 lsomeric SMILES
CC(=C)/C=C/C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C
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
