3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
6.4720 1.7602 -0.1411 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7598 0.4375 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6832 -1.7802 -0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 0.9278 0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 -1.2708 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7296 -0.8344 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 -0.0864 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8238 -2.1561 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2744 -2.1401 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3107 0.1715 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7611 1.2388 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 -0.3264 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8173 2.2695 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0068 0.7023 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4506 2.0036 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 0.4143 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5694 0.1721 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 -0.1161 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -1.3782 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 -0.5321 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 -1.5818 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0975 0.6920 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1079 -0.7152 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1895 0.3838 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7203 1.7445 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3803 -1.7196 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7793 -0.4254 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 -2.9438 1.7154 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8715 -2.6618 1.3185 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7063 -1.5613 2.4223 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9955 -2.9618 -0.8795 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5241 -1.5569 -1.8504 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2905 -2.5893 -1.1370 H 1 0 0 0 0 0 0 0 0 0 0 0
8.3723 0.3272 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2405 -0.1677 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 -1.3411 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1384 3.2993 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 2.8221 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 -2.1916 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2049 -2.5644 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 1.5644 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5783 0.1068 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4989 -0.3658 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8127 1.7393 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4018 2.5072 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3238 2.0423 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 23 2 0 0 0 0
4 18 2 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 38 1 0 0 0 0
16 17 3 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
M ISO 6 28 2 29 2 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-[2-[4,4-bis(trideuteriomethyl)-2,3-dihydrothiochromen-6-yl]ethynyl]pyridine-3-carboxylate
4.2 InChl
InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3/i2D3,3D3
4.3 InChlKey
OGQICQVSFDPSEI-XERRXZQWSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1(CCSC2=C1C=C(C=C2)C#CC3=NC=C(C=C3)C(=O)OCC)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
