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
-3.3540 -0.1897 -1.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 -0.9709 1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9378 1.1386 -0.2052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7024 -0.3457 0.2157 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7869 0.0845 0.5174 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7244 -0.8179 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 2.0264 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 1.5968 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 1.5582 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8440 -1.2260 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 0.6807 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 -0.3722 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 1.3282 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2156 -0.7930 0.1948 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2543 0.4539 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 -1.8594 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 -2.2925 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 -0.3865 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 -0.0084 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8624 -0.8605 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8252 -1.8418 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 3.0675 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 2.0320 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 1.6262 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 2.6218 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2513 2.1988 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 1.7422 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 0.7990 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 1.0112 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0794 1.0588 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 2.3749 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 0.7220 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 -1.3975 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 0.0477 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 0.4577 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 1.4864 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 -2.4958 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 -2.1504 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -2.1090 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 -2.8684 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 -2.6238 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2523 -0.4760 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 -1.9115 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 42 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 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 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 33 1 0 0 0 0
15 34 1 0 0 0 0
15 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
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C15H26O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m1/s1
4.3 InChlKey
LEEZDPXWPYCRRM-COMQUAJESA-N
4.4 Canonical SMILES
CC12CCC(CC1C(=C)C(CC2)O)C(C)(C)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H](C[C@H]1C(=C)[C@@H](CC2)O)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
