3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
3.2408 1.5775 -0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 -0.2765 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 -2.9710 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6582 0.8839 -2.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 1.2159 1.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 -0.4377 0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7324 -1.0354 0.2255 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7747 1.0548 0.7957 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6943 -0.1939 0.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2590 1.2253 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2088 -0.5544 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -2.5255 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 0.6830 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 0.4824 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 0.3063 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 0.4387 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 0.0170 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2264 0.2747 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 -0.1470 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 -0.0182 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2896 -0.8436 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6091 -0.8766 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 1.5628 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6091 -0.5276 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0116 1.7721 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 1.7958 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 -1.4529 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1664 -0.5110 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 -2.7523 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 -3.0891 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3508 -2.5530 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 0.6634 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 -0.0753 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1780 0.3744 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9536 -0.3721 -2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1267 -0.1453 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
4.2 InChl
InChI=1S/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2
4.3 InChlKey
OBRRYUZUDKVCOO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=CC=C3)CO
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
