3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-1.9188 2.5584 -0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 -0.2757 -0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 4.3576 -1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -1.1742 1.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -3.9443 -1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 1.3946 0.9154 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8262 1.2409 -0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2090 0.0920 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0515 2.5382 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 0.7982 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 3.2834 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 -0.7998 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7510 -0.4235 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0362 -1.5955 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0341 -2.0413 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 2.9369 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1633 -0.6933 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4576 -2.5227 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 -2.7130 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -0.5430 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7034 -2.8092 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8225 0.0759 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1860 -0.1975 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3067 0.4567 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4629 1.7815 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 0.6081 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 -0.4723 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 0.3370 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8146 1.5649 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2720 -1.2668 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7465 -2.1626 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 2.4006 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 3.8062 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7773 -1.0141 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 0.1931 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1800 -1.4809 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 -3.1239 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 -3.4651 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5528 -2.3122 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6492 1.1565 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 -0.3406 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2049 0.1787 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 -1.2784 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 1.5429 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3362 0.0760 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2737 0.2472 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 20 2 0 0 0 0
5 21 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 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 13 2 0 0 0 0
10 29 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5Z,7Z,10Z,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,9,11a-tetrahydrocyclodeca[b]furan-5-yl] butanoate
4.2 InChl
InChI=1S/C19H22O5/c1-4-6-18(21)23-16-10-15-13(3)19(22)24-17(15)9-12(2)7-5-8-14(16)11-20/h5,8-9,11,15,17H,3-4,6-7,10H2,1-2H3/b8-5-,12-9-,16-14-/t15?,17-/m1/s1
4.3 InChlKey
WQFIEBAASGBAFX-GKALQZJKSA-N
4.4 Canonical SMILES
CCCC(=O)O/C/1=C(/C=C\C/C(=C\[C@@H]2C(C1)C(=C)C(=O)O2)/C)\C=O
4.5 lsomeric SMILES
-
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
