3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-4.2011 -0.5940 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 -1.3112 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 0.8992 -0.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9652 -0.2749 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 1.3312 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 2.1351 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -1.3948 0.6941 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8300 0.1687 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.8580 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 1.7723 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 0.7345 0.8923 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2423 -0.3132 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 0.5101 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 -2.4609 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6548 0.1085 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 -0.6751 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 0.2226 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1886 2.0514 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 1.8577 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 2.9134 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 2.5854 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 -1.9174 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8178 0.5525 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 -0.3007 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -1.6847 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 -0.3880 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 2.6777 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 1.4233 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 1.2678 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 -1.1462 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -0.2069 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 0.0644 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 1.3888 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 -2.1138 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9302 -2.7920 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 -3.3404 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 0.7855 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 -0.2392 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 -1.1056 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 39 1 0 0 0 0
2 16 2 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 8 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
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 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 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h9-10,12H,2,4-8H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1
4.3 InChlKey
PHYJIMYAZBSQFJ-JVLSTEMRSA-N
4.4 Canonical SMILES
CC1CCCC2(C1=CC(CC2)C(=C)C(=O)O)C
4.5 lsomeric SMILES
C[C@H]1CCC[C@]2(C1=C[C@@H](CC2)C(=C)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
