3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
6.7892 -1.0408 0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6448 -0.6620 -1.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9239 -0.0218 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7675 0.8850 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2672 0.5287 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5797 0.3201 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 -0.3573 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 1.2441 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8089 0.2289 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 0.6947 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9660 -0.6600 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 1.5549 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3141 -0.0938 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6313 0.9924 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4642 -0.9915 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 -0.3213 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2423 -2.3003 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 -0.1154 1.3524 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7738 -1.0280 -0.1498 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7683 0.9950 -1.2587 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9106 1.8855 0.2587 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2414 0.6477 -1.3142 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4176 1.5295 0.1999 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7315 -0.6717 -0.1559 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5738 0.1909 1.3762 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3318 -1.3448 -0.3106 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4570 -0.5126 1.2363 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5735 2.2421 0.3136 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7542 1.3565 -1.2026 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9236 1.2314 0.1605 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8353 0.3387 -1.3598 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0511 0.5951 1.4643 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2051 -0.3170 -0.0307 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9481 -0.7516 1.2853 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8387 -1.6690 -0.2185 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2929 1.6836 -1.1079 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1597 2.5549 0.4151 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.4577 0.9053 0.1747 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.3309 0.0146 -1.3437 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4294 1.7059 0.2043 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6057 0.8539 1.5238 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.3675 -1.9894 -0.2650 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.4952 -1.0971 1.2638 H 1 0 0 0 0 0 0 0 0 0 0 0
-10.4183 -0.5670 -0.1530 H 1 0 0 0 0 0 0 0 0 0 0 0
7.8649 -2.7705 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8456 -2.1515 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3896 -2.9535 -0.0935 H 0 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 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
M ISO 8 18 2 19 2 20 2 21 2 22 2 23 2 24 2 25 2
M ISO 8 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2
M ISO 8 34 2 35 2 36 2 37 2 38 2 39 2 40 2 41 2
M ISO 3 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosadeuteriotetradecanoate
4.2 InChl
InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2
4.3 InChlKey
ZAZKJZBWRNNLDS-NFTMZUINSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OC
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
