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
1.6615 -1.6976 -1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 2.6765 0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 0.9135 -0.0517 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4372 -0.5687 0.3788 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5864 -1.5528 0.0094 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0891 1.3544 0.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9563 -1.0447 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -1.0247 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 1.8011 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2241 0.4121 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 1.1278 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0531 -0.0240 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 1.2528 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 -2.9548 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 -0.5199 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2489 -0.3701 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1390 0.2190 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -0.5627 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0512 1.3794 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2267 -1.9460 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -1.3222 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -1.6576 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 -1.0789 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 2.8076 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 1.9234 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1590 0.7524 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4067 0.4658 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 0.6242 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2765 0.7735 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7390 2.1922 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 1.9597 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 -3.4350 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -3.6149 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -2.9251 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 -1.5864 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 -2.2162 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 3.2864 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4038 0.6777 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 -0.8732 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 -0.8258 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 0.1369 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2848 1.2833 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 -0.2118 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 36 1 0 0 0 0
2 6 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 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
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,4aR,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene-1,4-diol
4.2 InChl
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14-,15+/m1/s1
4.3 InChlKey
SOZSXJHFVBBAOY-TUVASFSCSA-N
4.4 Canonical SMILES
CC(C)C1=CCC2(C(CCC(C2C1)(C)O)O)C
4.5 lsomeric SMILES
CC(C)C1=CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C
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
