3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-1.0559 2.8528 0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 0.9199 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 -0.7337 0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3307 -0.3463 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9905 0.6589 0.5569 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1309 -0.5494 0.6957 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8932 1.6503 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 0.8952 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 -1.4556 -0.2664 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7228 -0.9144 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 -0.1306 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 -0.7288 2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 -1.0335 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4991 1.3982 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -2.9484 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 0.4654 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7682 -1.4454 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7446 0.9006 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5480 -1.3321 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1548 -1.0836 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 -0.2273 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7079 -1.8733 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 -1.0981 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 0.4199 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 0.4340 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -1.7390 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -0.0384 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 -0.5428 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 -1.5333 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9358 -1.3391 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 2.4315 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 -3.2003 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3202 -3.5417 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 -3.2661 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 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
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aS,1bR,2R,6aR)-1,1,1b,2-tetramethyl-1a,2,3,6a-tetrahydrocyclopropa[a]indene-4,6-dione
4.2 InChl
InChI=1S/C14H18O2/c1-7-5-8(15)6-9-11(16)10-12(13(10,2)3)14(7,9)4/h6-7,10,12H,5H2,1-4H3/t7-,10-,12+,14+/m1/s1
4.3 InChlKey
JFKBBEXHGRBITG-KGGBIUIESA-N
4.4 Canonical SMILES
CC1CC(=O)C=C2C1(C3C(C2=O)C3(C)C)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@@H](C2=O)C3(C)C)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
