3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-8.9464 0.6573 0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8871 -1.3838 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -0.4351 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0940 0.4523 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6185 0.4036 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 -0.3323 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 -0.4842 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 0.5089 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 0.3524 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7846 -0.3242 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4205 -0.4889 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 0.5726 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6974 0.3527 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3443 -0.2012 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9738 -0.4899 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5992 0.6631 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2459 0.3374 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8635 -0.1619 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2167 0.0010 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 -1.1130 -1.0153 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2912 -1.0582 0.7477 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1348 1.0644 -1.1332 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0973 1.1475 0.6249 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5906 1.0969 0.7187 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6748 1.0104 -1.0426 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2449 -0.9590 0.6889 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2298 -1.0208 -1.0665 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8140 -1.0783 0.8960 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8826 -1.1891 -0.8643 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5091 1.1088 -1.1689 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4830 1.2158 0.5883 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1723 0.9672 -0.9378 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1202 1.0454 0.8207 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8390 -0.9941 -1.0437 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7623 -0.9548 0.7192 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3716 -1.1401 0.9249 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4686 -1.1461 -0.8335 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0450 1.2037 -1.0353 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9510 1.2495 0.7222 H 1 0 0 0 0 0 0 0 0 0 0 0
8.7476 1.0091 -0.7616 H 1 0 0 0 0 0 0 0 0 0 0 0
8.6484 1.0048 0.9967 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2994 -0.8721 0.8237 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4304 -0.8514 -0.9247 H 1 0 0 0 0 0 0 0 0 0 0 0
10.0366 -1.1273 -0.7039 H 1 0 0 0 0 0 0 0 0 0 0 0
9.9186 -1.1597 1.0527 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6591 1.3333 -0.7984 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.5485 1.2649 0.9802 H 1 0 0 0 0 0 0 0 0 0 0 0
11.2353 0.9585 1.1902 H 1 0 0 0 0 0 0 0 0 0 0 0
11.3548 0.9942 -0.5797 H 1 0 0 0 0 0 0 0 0 0 0 0
12.1225 -0.3162 0.3352 H 1 0 0 0 0 0 0 0 0 0 0 0
-10.9907 0.7661 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2613 -0.6634 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3956 -0.5573 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
M ISO 8 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2
M ISO 8 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2
M ISO 8 36 2 37 2 38 2 39 2 40 2 41 2 42 2 43 2
M ISO 7 44 2 45 2 46 2 47 2 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoate
4.2 InChl
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2
4.3 InChlKey
FLIACVVOZYBSBS-QXZIXZDNSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC(=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([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
