3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
0.2433 3.6174 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3402 2.4054 2.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 -1.1867 0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1784 0.7766 -2.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 4.1024 0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 2.6937 0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1959 1.7243 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0602 2.1652 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 1.9444 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 3.4719 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 0.4659 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 0.6175 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8329 -0.0631 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 1.7772 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 0.6443 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 1.5041 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 3.4037 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0665 -0.6759 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0978 -1.7952 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6589 -3.1231 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -1.3410 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 0.0322 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7188 -4.2210 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 -1.8410 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 -5.5206 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0570 -3.0919 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1409 -3.5940 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 -4.8926 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 4.2210 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 4.0205 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 2.8232 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 -0.0693 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5091 0.9362 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 0.5007 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9937 2.6953 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 1.9412 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 -0.5407 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 -0.9799 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0427 -1.4825 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 -1.9493 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7377 -3.4605 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 -2.9577 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 -1.8632 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 0.4299 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9739 -4.3965 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6352 -3.8990 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0017 -6.2924 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3311 -5.8847 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 -5.3843 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5976 -3.6466 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6270 -3.0676 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2504 -5.3843 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7708 -5.5725 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 -4.7266 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 9 2 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 12 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 13 2 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 22 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
4.2 InChl
InChI=1S/C23H26O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14H,4,6-9,11H2,1-3H3/b10-5+/t23-/m1/s1
4.3 InChlKey
IIPVSGPTPPURBD-HAOIVFDCSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)C2(OC1=O)C)C=CC
4.5 lsomeric SMILES
CCCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/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
