3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
0.6369 0.4895 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -0.3889 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 -0.3636 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 0.4139 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 0.4637 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1736 -0.4663 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4663 -0.3885 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 0.3367 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 0.4849 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7267 -0.5365 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 -0.3534 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9888 0.3087 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 1.1286 1.0012 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6097 1.1512 -0.7634 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6034 -1.0261 1.0206 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5979 -1.0598 -0.7403 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8735 -1.0174 -0.8164 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9338 -1.0187 0.9437 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9165 1.0824 -0.7672 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9675 1.0528 0.9930 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2239 1.1325 0.8876 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1737 1.1038 -0.8724 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -1.1454 0.9081 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1288 -1.0942 -0.8517 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4260 -1.0876 -0.8460 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5174 -0.9895 0.9139 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5441 0.9318 0.9532 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4488 1.0476 -0.8013 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6774 1.0670 -1.0487 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7512 1.1996 0.7099 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7956 -1.2149 0.7617 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6534 -1.1575 -0.9967 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0702 -0.9226 0.8223 H 1 0 0 0 0 0 0 0 0 0 0 0
6.9960 -1.0592 -0.9457 H 1 0 0 0 0 0 0 0 0 0 0 0
7.8654 0.2906 -0.1955 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9627 0.9726 -1.0461 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8700 -0.3343 -0.2661 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.1066 0.9231 0.7222 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
M ISO 8 13 2 14 2 15 2 16 2 17 2 18 2 19 2 20 2
M ISO 8 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2
M ISO 8 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2
M ISO 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-hexacosadeuteriododecane
4.2 InChl
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2
4.3 InChlKey
SNRUBQQJIBEYMU-DWXHPOBZSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC
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])[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
