3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
0.9591 0.2655 -1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 -1.2891 0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 -1.0570 -2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9615 -2.4148 1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 0.2744 0.2798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5523 1.9122 1.3998 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3295 0.3668 1.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9478 1.6522 0.7772 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4251 2.7282 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 -0.8595 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 -0.0350 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 2.7981 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 2.3099 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 0.8225 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4391 -1.4613 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 -1.3296 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 2.5460 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 -0.7676 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5886 -1.3767 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 0.0778 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1465 -2.4213 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2427 -2.6177 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0455 -3.0762 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 3.6399 -1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4301 0.5402 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6151 -0.3354 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 -0.0127 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 -0.8796 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 2.3236 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6248 -0.0886 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 1.5652 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2761 2.5566 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 3.8008 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 2.9020 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 3.7471 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 2.7889 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1716 2.6740 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5916 -0.4924 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3681 -1.7359 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 2.4801 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7617 1.5814 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0847 -3.1967 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 -1.9815 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2004 -3.1062 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6680 -3.9462 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1832 4.6152 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 3.7000 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1554 3.4357 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6145 1.6118 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3533 -1.3989 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3620 -0.1668 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4840 -0.1698 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5230 1.0427 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1780 -1.9413 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8670 -0.6326 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2216 -0.7222 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
20 25 2 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 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
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3'Z,5'aR,6'S,7'aS)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione
4.2 InChl
InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m1/s1
4.3 InChlKey
TYSOMZQRYGBSKN-DRQJQJQISA-N
4.4 Canonical SMILES
CCCC=C1C2=C(C3C(CC2)C(C34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1
4.5 lsomeric SMILES
CCC/C=C\1/C2=C([C@@H]3[C@H](CC2)[C@@H]([C@@]34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1
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
