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
4.3745 -0.5506 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 -0.9515 0.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3736 0.4884 -0.3993 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3002 -1.9461 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 0.8627 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0918 -0.1481 -0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7352 -1.5915 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 -1.3049 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 1.4977 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7999 -1.0909 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 -0.2659 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4640 0.1929 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 1.1371 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 2.9435 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 0.5310 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7655 0.1962 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 0.4855 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0750 -2.9655 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 -1.9665 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 0.9535 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 1.8522 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -0.0832 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4201 -2.2819 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 -1.7800 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 -1.3774 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 -2.2736 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1555 -0.8570 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 -0.4352 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 -2.1181 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 1.8560 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.2999 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 3.5881 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 3.0786 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4580 0.7691 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1546 1.4002 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6181 -0.3137 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7644 0.4456 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 -0.0461 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 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
(4aR,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
4.2 InChl
InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,12,14H,1,5-6,8-9H2,2-4H3/t12-,14+,15+/m1/s1
4.3 InChlKey
IVZATFCVCDHOLU-SNPRPXQTSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC2(C1CC(CC2)C(=C)C)C
4.5 lsomeric SMILES
CC1=CC(=O)C[C@]2([C@H]1C[C@@H](CC2)C(=C)C)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
