3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
2.1135 -2.1618 -1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 2.0686 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 -0.3644 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 -2.3534 0.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -0.3389 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0158 -1.4991 0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6857 -0.8069 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7961 0.5763 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 0.9253 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 1.4221 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6335 -0.3266 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 -0.3532 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5685 0.8373 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 -1.3962 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 -0.5660 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 1.6843 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 2.9027 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 0.9303 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 -1.1806 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -2.2378 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 -1.2345 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 0.5357 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 -0.2634 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 -1.2875 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -0.2420 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8751 0.4751 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -2.4775 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0887 1.8671 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6797 2.6410 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5136 -2.9270 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 3.2371 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9812 3.4514 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7027 3.2250 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8406 1.4769 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 0.7861 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 30 1 0 0 0 0
2 9 2 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R)-8-hydroxy-5,7,7-trimethyl-4,8-dihydro-3H-cyclopenta[g]isochromene-1,6-dione
4.2 InChl
InChI=1S/C15H16O4/c1-7-8-4-5-19-14(18)9(8)6-10-11(7)13(17)15(2,3)12(10)16/h6,12,16H,4-5H2,1-3H3/t12-/m1/s1
4.3 InChlKey
QEXKRFPEOUYPOW-GFCCVEGCSA-N
4.4 Canonical SMILES
CC1=C2C(=CC3=C1CCOC3=O)C(C(C2=O)(C)C)O
4.5 lsomeric SMILES
CC1=C2C(=CC3=C1CCOC3=O)[C@H](C(C2=O)(C)C)O
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
