3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
0.2909 -3.5957 -1.9586 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 1.9924 -0.9445 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 1.7062 -0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 -2.3769 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 -0.3441 0.3634 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2177 0.2239 1.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9603 0.3966 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 0.5267 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 -0.7230 2.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1400 0.2986 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 1.2831 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 -1.6237 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 1.1140 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2817 -0.5740 2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1344 1.6693 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 -2.0083 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 2.0350 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7986 1.1632 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8851 -0.3000 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3164 0.7126 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9676 -1.6276 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -0.2259 3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4618 -1.0330 2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 1.2403 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 -0.1157 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 -1.5589 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3352 -0.7332 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 2.6301 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 1.7665 -2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 0.9240 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 -1.2922 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -2.0854 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9214 1.2327 -1.5158 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4646 2.9459 -1.4160 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4191 2.2230 -0.1038 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
M ISO 3 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[1-(trideuteriomethoxy)propan-2-yl]acetamide
4.2 InChl
InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/i4D3
4.3 InChlKey
JLYFCTQDENRSOL-GKOSEXJESA-N
4.4 Canonical SMILES
CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])OCC(C)N(C1=C(SC=C1C)C)C(=O)CCl
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
