3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
7.2432 3.0496 0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6425 -0.1406 -0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3692 -0.9032 1.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 -1.2318 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 -0.1024 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 -0.7391 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5579 -0.5903 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 -1.8764 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 0.5089 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1928 1.6719 -0.1043 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7413 -1.3897 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0452 0.0060 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7125 2.7660 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 -2.4710 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0654 1.1281 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 0.8597 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2440 -1.9803 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4908 0.6366 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7258 -0.9589 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5045 1.7568 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1841 -1.6404 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 -2.0473 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8884 0.7222 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 0.2927 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 0.0624 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 -0.3118 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5983 -1.0107 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8055 -1.4058 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 -2.6877 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2775 -2.2900 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3955 1.3045 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 0.9592 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1176 1.1630 -0.3343 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9709 -0.5551 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7811 -0.9873 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2575 -0.8141 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1363 -0.3991 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6480 2.8946 -1.1593 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3238 3.0235 -1.8681 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7611 -2.8982 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -3.2863 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9846 1.5175 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8389 1.9579 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4158 1.4897 1.0812 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7390 0.3738 1.5087 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9399 -2.8257 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 -1.5421 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7314 -0.1769 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5722 0.2316 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3112 2.5718 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4710 2.1647 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5168 1.3829 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 5 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 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
M ISO 5 33 2 38 2 39 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
[dideuterio-(2,3,3-trideuteriooxiran-2-yl)methyl] tetradecanoate
4.2 InChl
InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)20-15-16-14-19-16/h16H,2-15H2,1H3/i14D2,15D2,16D
4.3 InChlKey
WVRMZLGUSWWTOZ-SUTULTBBSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)OCC1CO1
4.5 lsomeric SMILES
[2H]C1(C(O1)([2H])C([2H])([2H])OC(=O)CCCCCCCCCCCCC)[2H]
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
