3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-3.2731 -1.7923 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 -1.1811 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 1.0281 -0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7845 1.6172 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0953 -0.0041 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 0.4248 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8798 -1.8693 0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3184 -0.9415 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 -1.2529 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3221 1.2433 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 2.6868 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 2.1909 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6072 -1.4615 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 -2.3705 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 0.7130 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -0.6407 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7814 1.6100 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 1.8328 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9004 0.8404 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6830 -0.3121 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 0.3793 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 -2.7227 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 2.2967 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 2.2633 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 3.2152 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 3.4406 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 2.8621 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5323 2.7671 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 1.4058 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 -2.5205 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 -1.5396 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1841 -2.8994 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 -3.0648 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3311 1.5869 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 2.6515 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 1.2947 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 -2.1315 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
10 15 2 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 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 16 1 0 0 0 0
15 17 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S)-7-hydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C15H20O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5,7-8,10-11,16H,6H2,1-4H3/t10-,11+/m1/s1
4.3 InChlKey
QPXQUILITXIQFA-MNOVXSKESA-N
4.4 Canonical SMILES
C[C@H]1C(=O)C[C@H](C2=C1C=C(C(=C2)C)O)C(C)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
