3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-5.2089 -1.0992 0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -0.8505 1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -0.0193 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0702 -0.7354 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3264 -0.5178 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5834 -0.5994 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 -0.3831 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3274 -1.0863 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 -0.1401 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 0.9832 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5441 -1.4223 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1691 0.8031 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 -0.4948 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 -1.5993 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1440 -0.7560 -0.6054 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7363 2.2811 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0120 1.9263 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 3.3857 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4875 3.2087 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4500 -1.9800 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8711 -0.9047 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8887 1.0158 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 -1.8027 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 -0.3183 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0927 -1.5693 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 0.0524 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 -1.1708 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 0.4504 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3467 -0.8032 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 0.6792 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 -2.1688 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4025 -0.9149 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 -2.3021 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1871 -2.6180 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6092 0.0812 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 2.5148 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 1.8587 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 4.3848 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1503 4.0692 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5052 -1.9763 -1.7873 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8555 -1.9764 -2.4086 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2880 -2.9267 -0.9606 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6596 -1.1893 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 43 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
M ISO 3 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
2-(4-cyclohexylnaphthalen-1-yl)-3,3,3-trideuteriopropanoic acid
4.2 InChl
InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/i1D3
4.3 InChlKey
VZUGVMQFWFVFBX-FIBGUPNXSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=CC=C(C2=CC=CC=C21)C3CCCCC3)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
