3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-3.7239 0.4790 1.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 -0.4561 -0.6288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2354 -0.4084 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 0.7350 -0.3443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1023 -0.2586 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7300 2.0852 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5755 1.1273 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 -1.3841 0.0023 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6086 -0.1893 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4359 -1.3261 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3475 2.2791 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 -0.3403 -2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -1.1274 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 1.3468 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 -2.8074 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 0.2452 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 -1.1628 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2033 0.8223 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3998 2.8557 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 2.2651 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 -1.3710 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3189 0.3182 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 0.4131 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 -1.1503 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 -0.9204 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1367 -2.3157 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -1.4565 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 2.3697 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 3.2340 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1403 -1.3085 -2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1359 0.4110 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -0.1817 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8443 -1.8629 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 -1.2206 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 2.3400 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -2.9702 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 -3.5398 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 -3.0333 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 14 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 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
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
4.2 InChl
InChI=1S/C15H22O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1
4.3 InChlKey
OHIBAYUTHVYXER-JWFUOXDNSA-N
4.4 Canonical SMILES
CC1CC(=O)C=C2C1(C3C(C3(C)C)CC2)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@H](C3(C)C)CC2)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
