3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.8943 -3.6098 0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6358 -3.0469 2.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1578 0.1443 0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 -3.8379 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 -0.9152 0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 -1.5628 -0.1724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1119 -2.8455 0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9597 -2.0914 -0.6597 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1992 -0.6539 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3025 -2.4314 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5678 -0.4637 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1204 -3.2676 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 -3.6840 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 -1.2364 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 -1.0675 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 -0.2331 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4146 -0.9548 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 0.6523 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 1.1377 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 0.8996 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9771 1.9727 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5693 3.3509 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3884 1.9966 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6371 4.1745 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 5.5382 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6002 2.2628 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 6.3735 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4536 3.3987 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8206 -1.0048 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 -2.4791 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3063 0.3139 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3027 -1.0656 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 -3.1703 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 -3.9844 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 -4.6150 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 -0.1023 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 -0.7970 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 -0.7432 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 -1.8407 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 1.2796 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 1.6732 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 1.0155 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0220 2.0970 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 1.4650 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7521 3.8874 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 3.2310 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9874 2.6327 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6739 4.3114 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 3.6292 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1945 5.4050 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 6.0819 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0357 1.6507 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 6.5533 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 5.8721 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 7.3438 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9754 3.9854 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6661 4.0679 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4043 3.0182 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 12 2 0 0 0 0
5 15 2 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 10 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 26 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
4.2 InChl
InChI=1S/C23H30O5/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/h5,10,12,18,20H,4,6-9,11,13-14H2,1-3H3/b10-5+/t18-,20+,23-/m1/s1
4.3 InChlKey
AQTJNEHGKRUSLT-ODTNPMSZSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)C1C2CC3=C(COC(=C3)C=CC)C(=O)C2(OC1=O)C
4.5 lsomeric SMILES
CCCCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)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
