3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.8207 1.2131 -0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8254 -1.3140 0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 -1.2761 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5787 1.2372 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4330 -2.3414 -0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 2.3398 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2531 0.8681 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 2.1787 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 -0.2084 0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9661 2.0516 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 0.2285 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4903 0.0888 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 2.2831 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 -1.0854 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4674 -2.2490 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 0.0537 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 2.1251 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -1.0822 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4968 1.5667 2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8728 -2.2520 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5178 0.7912 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -3.1953 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0275 -1.0227 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 -2.5558 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 0.1411 -2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6765 0.1002 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9655 1.3152 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 0.4369 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3261 1.1038 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7004 2.6435 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8289 2.8868 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9339 -0.5512 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 2.6192 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 3.0916 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 1.8116 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 0.4749 2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2094 1.8607 3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 1.9985 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 -3.1485 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 1.7224 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5850 1.0116 -2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3120 0.0758 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 -4.2174 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5728 -1.9043 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 -2.8615 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2120 -0.2529 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 0.4633 -3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7585 0.1479 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 -2.9184 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 27 1 0 0 0 0
5 49 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 21 1 0 0 0 0
11 25 2 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 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 24 2 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2E)-6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C21H22O6/c1-13(2)17(27-23)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(22)26-20(15)21/h5,7-9,11-12,17,23H,1,4,6,10H2,2-3H3/b14-8+
4.3 InChlKey
ILYZUSHBLPOZIC-RIYZIHGNSA-N
4.4 Canonical SMILES
CC(=C)C(CCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)OO
4.5 lsomeric SMILES
CC(=C)C(CC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)OO
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
