3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
3.0264 0.1343 -1.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2005 -1.0448 -0.1339 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8946 0.4073 0.3777 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5814 -0.1190 0.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5192 0.8524 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -1.9961 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 -1.5825 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9753 0.2823 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 1.3642 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 -1.1622 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6087 -1.4309 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0357 -0.6400 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 1.7399 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3021 0.8873 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 -0.5017 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7573 2.8097 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 0.3732 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 -0.0416 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5880 0.9521 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 1.8493 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3154 -3.0250 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2688 -2.0192 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9463 -2.2537 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 -1.7767 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1971 -0.9004 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 -0.5098 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -2.1888 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 -2.4757 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 -0.6928 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0417 -0.2799 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 -1.6526 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 1.9502 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 2.4394 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3208 1.9795 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 1.5295 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5826 -0.7765 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2333 3.2614 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 3.3844 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1410 2.9195 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9127 0.4013 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
2 11 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 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 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 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 2 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 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 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
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,4aS,8aS)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propan-2-ol
4.2 InChl
InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h5-6,8,12-13,16H,7,9-10H2,1-4H3/t12-,13+,15-/m1/s1
4.3 InChlKey
AMZWKSYAMHGGSR-VNHYZAJKSA-N
4.4 Canonical SMILES
CC1=CC=C[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)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
