3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-2.2015 0.4239 -0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 0.5762 0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5672 -1.5077 0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -1.5694 0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 0.9366 -0.7184 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5504 -0.5945 -0.8261 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0075 1.3226 0.5989 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0632 0.2303 0.7847 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3105 -1.0283 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 -1.3202 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 1.3555 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 2.7356 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 -0.7799 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 -0.5587 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 -0.2220 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 1.4083 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 -0.8239 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 1.2539 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3920 0.1878 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9123 -1.8939 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -1.3428 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 -1.2154 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -2.3917 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 1.2379 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 2.4082 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2646 2.8828 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 2.9471 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 3.4743 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9209 -0.1514 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7475 0.7186 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0396 -1.0132 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 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
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4aR,6S,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] acetate
4.2 InChl
InChI=1S/C11H16O4/c1-6-9-5-14-11(13)4-8(9)3-10(6)15-7(2)12/h6,8-10H,3-5H2,1-2H3/t6-,8-,9-,10+/m1/s1
4.3 InChlKey
MBJHSEZGXPVNLN-QQRDMOCMSA-N
4.4 Canonical SMILES
CC1C(CC2C1COC(=O)C2)OC(=O)C
4.5 lsomeric SMILES
C[C@H]1[C@H](C[C@H]2[C@@H]1COC(=O)C2)OC(=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
