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
-3.2054 -2.1757 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 0.3374 -0.7243 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5414 -0.6525 -0.1272 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8642 -0.3935 -0.9046 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9634 -0.0917 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9480 0.6536 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 -1.1669 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -1.2929 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 1.6279 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 1.6901 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 -1.6146 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 2.2278 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 -1.1626 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3935 0.4488 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8358 3.4819 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5302 -1.9171 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 0.6245 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5674 -1.5205 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 -1.0511 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0174 0.7323 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9189 0.1882 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 1.1701 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -0.4045 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -2.0361 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 2.1003 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 1.2544 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 2.5120 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 -2.2574 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9694 -0.8077 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 -2.0793 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7735 -1.4152 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8624 1.3673 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 0.7042 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 -0.2888 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 4.2967 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 3.8088 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 3.3192 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 -2.2190 1.3720 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 9 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 12 2 0 0 0 0
9 25 1 0 0 0 0
10 12 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
12 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 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,4aR,8aS)-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carbaldehyde
4.2 InChl
InChI=1S/C15H22O/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h5,8-10,13-15H,4,6-7H2,1-3H3/t13-,14-,15+/m1/s1
4.3 InChlKey
DNHAZRYDTSOZHV-KFWWJZLASA-N
4.4 Canonical SMILES
CC1=C[C@@H]2[C@H](CC1)C(=CC[C@@H]2C(C)C)C=O
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
