3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
3.2080 0.2611 1.6340 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4359 -0.7472 -1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 0.4849 0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7855 1.0081 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 0.8027 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 -0.1069 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 1.9085 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1817 0.1243 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 1.7153 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1423 -0.9692 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5387 -0.7634 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 -0.6303 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -1.7303 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6725 -1.3575 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 1.9550 -0.2946 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7857 1.1269 1.2094 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3231 0.7420 -1.4407 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0036 -0.1670 0.0328 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3888 -1.0614 0.1371 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8106 -0.1975 -1.3379 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2390 2.8780 -0.2302 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6130 1.9482 1.2167 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5487 1.1021 -0.0352 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1505 0.1482 1.3953 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6684 2.5462 -0.0718 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0255 1.7332 -1.4974 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1936 -0.9757 -1.2647 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7700 -1.9515 0.1437 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.5266 -0.7857 1.4894 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9534 0.1979 0.0752 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.2091 -1.5553 0.0466 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6189 -2.6952 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 -2.0033 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
M ISO 8 15 2 16 2 17 2 18 2 19 2 20 2 21 2 22 2
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
M ISO 1 31 2
4. 国际命名与标识
4.1 IUPAC Name
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctyl)-1,2-thiazol-3-one
4.2 InChl
InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,9D2
4.3 InChlKey
JPMIIZHYYWMHDT-SPDJNGSGSA-N
4.4 Canonical SMILES
CCCCCCCCN1C(=O)C=CS1
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])N1C(=O)C=CS1
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
