3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.5175 -2.4909 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 -2.5148 0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 0.8825 -0.7236 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9614 0.8283 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 -0.2118 -0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3941 0.5411 -0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1289 1.5599 0.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7001 -0.9036 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 -1.5911 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 0.3971 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0394 1.8564 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 0.6658 -2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2492 -1.8399 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 1.2203 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1758 -1.2130 -0.0239 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7975 -0.2117 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 3.0254 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 1.6678 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 -0.1428 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 1.5263 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 1.2750 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2248 -0.1815 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 -0.2053 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 2.7719 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 2.1308 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 1.4873 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 1.6389 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 0.5444 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -0.0918 -2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 1.3745 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 1.9012 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -2.8512 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -1.1810 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 -0.3314 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 -0.4249 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 3.2009 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 3.3384 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 3.6861 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3615 -2.6487 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 15 1 0 0 0 0
2 39 1 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 18 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 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
10 21 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
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aS,4S,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
4.2 InChl
InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3/t8-,10-,12-,13+,15+/m0/s1
4.3 InChlKey
KDPNSOLPHGZUAY-NQRSEGCXSA-N
4.4 Canonical SMILES
CC1CCC(C2=CC(=O)C3C(C12C)C3(C)C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@@H](C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3(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
