3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.6616 -3.3678 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 -3.2108 0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3796 0.3897 0.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 -3.5724 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 -0.8772 1.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 -1.0871 -0.0647 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2303 -2.3662 -0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9338 -1.4420 -0.4693 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1564 0.1342 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 -2.2664 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6225 0.1252 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -2.8987 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 -2.6559 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2816 -0.9442 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9397 -0.5950 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 -0.8702 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 0.6364 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 1.3662 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 1.4624 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6445 1.4445 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8729 2.7380 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 2.6624 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8174 3.5574 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2428 4.8450 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6901 2.7653 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4784 4.0273 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5183 -0.9468 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 -1.3968 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0574 0.1559 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 1.0384 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 -1.9231 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 -2.7011 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -3.6393 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3021 -1.6242 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 -1.0968 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9468 0.3053 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 1.2525 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 2.2300 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2925 0.8527 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9362 1.7318 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 2.4745 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 3.3433 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 3.8041 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7079 2.9657 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8790 3.5358 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3761 5.4751 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9187 5.4142 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7664 4.6341 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2442 1.9156 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 4.8538 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8633 4.3253 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 3.8700 -0.6348 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 16 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 27 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 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 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 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 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 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
4.2 InChl
InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1
4.3 InChlKey
XXKNHBAFFJINCK-RVEJDSBJSA-N
4.4 Canonical SMILES
CCCCCC(=O)C1C2CC3=C(COC(=C3)C=CC)C(=O)C2(OC1=O)C
4.5 lsomeric SMILES
CCCCCC(=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
