3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
6.3779 0.6722 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 0.0497 1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 -0.0078 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -1.0187 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -0.5662 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1123 -0.4509 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 0.4176 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 -1.4742 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 -0.1658 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 -0.9171 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3863 0.8327 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7562 -1.8786 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7639 0.2650 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 -1.3130 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8684 1.2667 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5373 -0.1315 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8751 1.8191 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7852 2.6006 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3667 0.2510 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 0.9170 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 -1.9356 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2873 -1.2929 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 -0.8504 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 -1.4834 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 0.4546 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -0.1577 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7342 1.3172 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8693 0.7358 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -2.3881 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 -1.7518 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4246 -1.0855 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3233 -0.4387 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7567 0.0152 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 -0.6517 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3470 1.0884 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2235 1.7610 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 -2.1715 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 -2.7947 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9422 -0.6503 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8026 -0.0071 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 -2.0877 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1309 -1.0099 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7372 2.1810 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8776 1.5378 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8446 0.8396 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0349 2.4495 0.6512 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4350 1.4951 1.2236 H 1 0 0 0 0 0 0 0 0 0 0 0
8.6211 1.9776 -0.9193 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2440 2.9162 -1.4822 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1841 3.4866 -0.0824 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 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 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
M ISO 5 46 2 47 2 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,2,2,2-pentadeuterioethyl tetradecanoate
4.2 InChl
InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3/i2D3,4D2
4.3 InChlKey
MMKRHZKQPFCLLS-PVGOWFQYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)OCC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC(=O)CCCCCCCCCCCCC
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
