3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-2.4542 2.3758 -0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 0.3508 -1.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9500 0.7410 0.3585 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5258 -0.7316 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2927 1.6783 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 1.0727 -0.8320 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5738 -1.7862 -0.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9023 -0.1919 0.8110 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4441 1.2331 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 0.0640 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4856 -1.3466 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7529 -1.1129 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 1.0379 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8945 -0.1996 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 -2.2282 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 0.6720 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3197 -1.6284 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 2.6991 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 1.7746 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3143 1.0903 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0564 -2.6897 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -0.5891 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 1.9734 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 1.2477 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 0.3356 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 0.1129 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3166 -2.0523 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -1.3855 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -2.1769 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6496 0.6251 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 0.6229 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 2.1159 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0870 -1.4700 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -3.1270 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 -2.4746 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0078 2.5586 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8973 0.5105 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 1.7424 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 0.4404 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1275 -1.6225 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -2.1598 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 -2.2108 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 0.3523 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 36 1 0 0 0 0
2 14 1 0 0 0 0
2 43 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 13 1 0 0 0 0
4 7 1 0 0 0 0
4 12 2 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 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
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
4.2 InChl
InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h9-11,13,16-17H,5-8H2,1-4H3/t10-,11-,13+,15+/m0/s1
4.3 InChlKey
YNBRPGOINKTYTG-HTTKSJEASA-N
4.4 Canonical SMILES
CC1CCC(C2(C1=CC(CC2)C(C)(C)O)C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@H]([C@]2(C1=C[C@H](CC2)C(C)(C)O)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
