3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
1.6005 0.6206 1.1240 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2775 1.3137 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4687 0.4743 1.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 -2.9620 -1.7373 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 2.6026 -0.7201 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 1.6352 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8048 -0.3723 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4459 -1.1097 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 -0.6984 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 -0.7697 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0096 0.0635 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 3.0656 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 1.6217 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 0.6895 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1549 1.1288 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6716 -1.7636 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2748 1.0688 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1389 1.4386 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 -2.2048 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7340 -1.5248 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0217 -0.2624 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 -2.0734 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8604 -1.3243 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7164 -2.6013 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3355 1.9436 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 3.1084 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 3.7181 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 3.4993 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1315 0.6848 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 2.3877 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 1.8780 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1942 0.9417 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7764 -2.3794 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2466 2.2607 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 -2.5252 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6334 -1.3510 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9547 0.2937 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 -2.8997 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6507 -1.5664 2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 -3.2287 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1345 0.9515 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 17 1 0 0 0 0
2 41 1 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
4 24 1 0 0 0 0
5 25 3 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 2 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 25 1 0 0 0 0
16 22 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(4-cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl-2-methylpropanoic acid
4.2 InChl
InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)
4.3 InChlKey
YYBOLPLTQDKXPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)SC1=C(C=NC=C1)C2=CC=C(C3=CC=CC=C32)C#N
4.5 lsomeric SMILES
-
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
