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
-2.7494 2.3457 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 1.7886 0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -0.8253 0.8229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9516 -0.9916 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 0.1557 0.6260 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4497 -0.3627 0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2210 -1.4525 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5740 1.0083 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8491 1.5210 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 -0.6633 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9963 -2.0559 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 -0.2181 2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4629 1.8395 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 -1.0074 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 1.4254 -0.5524 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6080 0.3133 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 -2.8205 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 -1.5442 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9303 0.0905 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7026 -1.6572 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -1.5951 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 -0.1407 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 -0.0754 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 -2.9891 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4000 -2.2717 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8318 -1.7521 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -1.1125 2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1175 -0.0505 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 0.6184 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 -1.7720 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2843 -0.9181 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 2.8015 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 2.3144 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6385 0.5954 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 0.1721 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 -2.7742 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -3.2130 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 -3.5523 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 2.0543 0.2024 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
(1aR,4S,7R,7aR,7bS)-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+/m1/s1
4.3 InChlKey
KDPNSOLPHGZUAY-WHOUDRSTSA-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
