3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
0.8460 0.2086 2.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 0.0714 -1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 -1.1366 0.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3972 0.2065 0.9127 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1670 -1.3359 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 0.2668 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7984 0.0900 -0.4356 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3558 -1.2252 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 -1.1240 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 1.4367 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5514 -2.3645 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 0.0983 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2927 0.1433 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 1.3725 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 2.7908 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 1.2455 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 -0.7441 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 -2.3156 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 -0.5966 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 1.2072 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -0.4969 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 0.9080 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7545 -1.2934 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 -2.0937 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 -2.0096 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 -1.1425 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 -2.4628 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8648 -3.2931 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 -2.3119 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 2.2565 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 0.9578 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 3.6072 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 2.9516 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 2.8856 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 2.2208 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 1.1580 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0546 1.2233 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 -0.6914 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5086 -1.5434 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 31 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 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
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 30 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6R,8aS)-4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3/t12-,14+,15+/m1/s1
4.3 InChlKey
WDFLKCAWQQMJCA-SNPRPXQTSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC2(C1(CC(CC2)C(=C)C)O)C
4.5 lsomeric SMILES
CC1=CC(=O)C[C@]2([C@@]1(C[C@@H](CC2)C(=C)C)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
