3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
-8.4484 0.2294 -0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 0.2045 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8026 -1.7762 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5218 0.4161 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7952 -0.4039 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2443 0.5002 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2743 -0.4664 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 0.4108 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 0.3563 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7285 1.4164 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3940 -0.3731 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 -0.5239 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1470 -0.4713 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6389 0.4862 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 0.2747 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9494 -0.2782 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 -0.5770 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1915 0.5756 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 0.9031 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 1.2107 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8131 -1.2351 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7793 -0.8504 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3206 0.8166 1.5142 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3216 -1.2471 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2493 -0.9719 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0846 1.2166 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0597 0.9002 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0091 0.8462 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 1.1482 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2098 1.4215 -1.5518 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.1586 2.3666 -0.3132 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3863 -1.1982 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4466 -0.8264 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 -1.3121 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 -1.0322 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2642 -0.9338 -0.7727 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1686 -1.2582 0.9778 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6165 1.3439 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 0.8927 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5904 1.0496 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5610 0.7567 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9711 -0.6955 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9855 -1.1270 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2239 0.9810 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2085 1.4129 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0944 -0.0223 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
M ISO 5 23 2 30 2 31 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
[dideuterio-(2,3,3-trideuteriooxiran-2-yl)methyl] dodecanoate
4.2 InChl
InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-15(16)18-13-14-12-17-14/h14H,2-13H2,1H3/i12D2,13D2,14D
4.3 InChlKey
PTLZMJYQEBOHHM-AHXALPDUSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)OCC1CO1
4.5 lsomeric SMILES
[2H]C1(C(O1)([2H])C([2H])([2H])OC(=O)CCCCCCCCCCC)[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
