3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
0.1042 -1.8769 1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5673 1.8227 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 -0.4426 -0.3647 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8488 -0.3604 0.1997 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3604 -1.6997 0.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4823 1.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 0.8129 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 -0.5169 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6615 2.1390 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -1.4689 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 1.9542 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 -1.6540 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8894 0.8004 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5487 -0.5247 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 -0.4636 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 -2.5925 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 1.0518 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 1.1872 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 0.3303 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 -0.5113 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 -1.4355 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 2.2138 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 3.0916 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 -1.3721 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7414 -1.4228 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 -2.4615 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 2.8157 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3794 -2.6023 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -0.5469 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5296 -2.7060 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 30 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,5R)-4-hydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
4.2 InChl
InChI=1S/C12H16O2/c1-8-4-3-5-9-10(13)6-7-11(14)12(8,9)2/h5-8,11,14H,3-4H2,1-2H3/t8-,11-,12+/m1/s1
4.3 InChlKey
YWSIMWUTQXMOSD-FXAINCCUSA-N
4.4 Canonical SMILES
CC1CCC=C2C1(C(C=CC2=O)O)C
4.5 lsomeric SMILES
C[C@@H]1CCC=C2[C@]1([C@@H](C=CC2=O)O)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
