3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.3718 -3.2003 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 1.5384 -0.2582 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1474 0.9788 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 0.4516 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 -0.2537 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5127 -1.3705 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 -0.9073 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6292 0.8116 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 2.3286 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 -1.8726 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 -0.1567 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 -1.4987 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0422 2.2465 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0383 0.1952 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 0.2342 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 0.4749 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5148 2.2274 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 1.7466 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 0.7046 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 -0.0018 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5249 -0.6042 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -2.1507 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -1.8149 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 3.0866 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 2.8533 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 1.6763 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0482 -2.2591 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 2.6534 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2891 2.9107 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 2.3482 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 -3.7139 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 -0.7695 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 0.8967 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8309 0.5885 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7554 0.7291 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 0.4531 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 31 1 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 18 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 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 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 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
4. 国际命名与标识
4.1 IUPAC Name
(5S)-4,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol
4.2 InChl
InChI=1S/C15H20O/c1-9(2)13-8-14(16)12-7-5-6-10(3)15(12)11(13)4/h8,10,16H,1,5-7H2,2-4H3/t10-/m0/s1
4.3 InChlKey
BPASRCZOCLQESM-JTQLQIEISA-N
4.4 Canonical SMILES
CC1CCCC2=C(C=C(C(=C12)C)C(=C)C)O
4.5 lsomeric SMILES
C[C@H]1CCCC2=C(C=C(C(=C12)C)C(=C)C)O
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
