3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
3.8782 -0.4934 1.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 0.6984 -0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 0.8036 -0.8863 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3709 -0.3250 -0.7374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9998 0.2778 -0.3350 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5032 1.7215 0.3691 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8998 1.1347 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 2.2576 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 0.1555 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1119 -0.7648 -0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8712 -1.4422 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2694 -0.8061 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4617 2.9003 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -1.6596 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 -1.5863 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 -0.0962 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 -2.7759 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1333 1.4291 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2540 -0.7708 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 0.9595 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 1.1455 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 1.5975 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 0.5166 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1773 2.8379 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 2.9455 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 -0.4032 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 0.9105 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 -1.4522 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 -2.1299 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 -1.4479 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 -0.2371 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 3.5745 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1981 3.4807 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4964 2.5613 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -2.2758 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 -2.1961 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 -0.9469 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7711 -3.3487 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 -3.4703 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 -2.3756 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 -0.0678 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 41 1 0 0 0 0
2 16 2 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 18 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 13 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
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 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
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
4.2 InChl
InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1
4.3 InChlKey
JYGAZEJXUVDYHI-DGTMBMJNSA-N
4.4 Canonical SMILES
CC1CCC(C2C1CCC(=C2)C)C(C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C(=O)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
