3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
4.1763 -0.9198 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3604 0.4651 -0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1035 0.7219 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 1.3558 0.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1340 -0.2407 -0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7090 -1.0123 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8009 0.9899 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4833 0.7744 -1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4684 -0.1287 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -1.6594 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -1.9903 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 2.8667 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 -1.4356 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 -0.4872 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 -0.6072 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 1.3073 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 1.7489 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 0.6689 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 1.1500 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 0.0412 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4289 1.5195 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 1.2805 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 1.7901 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 0.6782 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 0.0927 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2063 -0.7692 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 -2.4549 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 -3.0438 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 3.4169 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 3.1760 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 3.1906 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 -2.4863 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 0.0675 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -0.6540 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 -1.6136 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3962 1.9865 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0130 1.3448 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9924 1.6965 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,6R)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
4.2 InChl
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h5-6,8,10-12H,7,9H2,1-4H3/t11-,12-,15+/m1/s1
4.3 InChlKey
JTDZJRBVWBCEDX-JMSVASOKSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](C=C2)C(C)C)C
4.5 lsomeric SMILES
-
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
