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
1.6503 1.8794 1.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0368 1.0657 -0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7536 -0.4199 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 1.2040 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9843 -1.2734 0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2000 1.7816 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4304 0.3657 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 -1.0989 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5424 1.3711 -0.0681 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4237 1.7699 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 -0.9174 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 -0.1268 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -2.7724 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 -0.7126 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 -2.2034 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1205 0.0876 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8535 0.8951 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 2.2567 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 -0.8989 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 2.8692 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 1.5540 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 0.4478 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 0.7525 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -1.6574 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7027 -1.5182 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 1.8631 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 2.8507 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 1.6109 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3752 1.4087 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 -1.9739 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 -3.2467 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0456 -2.9437 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6693 -3.2873 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5467 2.8452 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 -2.7059 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 -2.4887 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 -2.5989 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1416 1.0478 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2509 0.2553 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 -0.4542 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 34 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 11 2 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 9 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 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 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 12 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C15H24O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h8,11,14,16H,5-7,9H2,1-4H3
4.3 InChlKey
YJLHMADINKHPSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCCC2(C1=CC(=C(C)C)C(C2)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
