3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.4103 1.4346 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6636 0.3271 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 2.5415 -1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0218 -1.6135 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 -0.2230 1.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2958 0.4603 0.9789 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5793 0.8893 0.6304 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0907 -0.4222 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 0.3995 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -1.3003 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7266 1.7306 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4013 -0.4913 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 -0.9286 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 0.3341 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 -0.5607 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 -2.4830 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1800 0.2644 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4304 -0.5862 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7130 0.2275 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 -0.5536 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 1.0267 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9366 1.4983 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2103 -0.9449 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 -1.1738 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 1.1497 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 0.9421 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 -1.0518 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5202 -1.2265 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 1.0549 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8449 0.9108 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9964 -1.2927 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -1.1241 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 -3.1887 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 -2.7909 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3113 0.8449 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0809 0.9886 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5263 -1.3198 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3144 -1.1539 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6689 0.9482 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5715 -0.4301 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8817 0.7783 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 11 2 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 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 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4S,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
4.2 InChl
InChI=1S/C15H22O4/c1-3-4-5-6-7-8-9-11-12-10(2)14(16)19-13(12)15(17)18-11/h11-13H,2-9H2,1H3/t11-,12+,13+/m0/s1
4.3 InChlKey
GSTQYRQXFPSWSH-YNEHKIRRSA-N
4.4 Canonical SMILES
CCCCCCCC[C@H]1[C@@H]2[C@H](C(=O)O1)OC(=O)C2=C
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
