3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-2.7996 -1.2918 -0.0115 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 -0.1933 0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4031 -2.3878 -0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6201 -0.4682 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 1.2816 0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 3.1847 -0.4877 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 -0.7377 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3093 -1.1781 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5646 -0.5436 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4146 -1.7529 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3082 -0.0851 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 0.0796 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 1.1057 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -1.1936 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 1.1880 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -1.1113 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 0.1633 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 0.9766 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2400 -0.3651 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8982 2.0947 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5092 2.2536 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4979 -1.0193 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6980 0.2309 -1.0212 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3184 -2.1280 0.3646 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7584 -1.3285 -1.1217 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6213 -1.4706 1.3480 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1296 0.2314 1.4067 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5866 -0.2343 0.5235 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4854 -2.7366 -0.9499 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4279 -1.4290 -1.6866 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8518 -1.8676 -2.3590 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9638 -2.1232 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1307 2.1200 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 -2.0002 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 2.0184 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3879 3.0593 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 2.0961 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 -2.8074 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 22 1 0 0 0 0
3 38 1 0 0 0 0
4 22 2 0 0 0 0
5 17 2 0 0 0 0
5 18 1 0 0 0 0
6 21 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
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-[3-cyano-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
4.2 InChl
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)/i1D3,2D3,8D2,9D
4.3 InChlKey
BQSJTQLCZDPROO-KIROAFHOSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])OC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N
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
