3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
1.2601 -3.0470 2.8062 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7658 -1.3356 -1.7068 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1355 -3.0106 -1.5507 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 -2.2759 0.3295 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -4.3235 0.1810 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 -1.9900 -2.9305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 -1.5564 -1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0167 1.5408 -2.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4547 0.3539 -1.8373 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 2.5263 0.9807 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6194 2.3412 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 0.9972 1.2098 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 1.3269 1.5513 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 1.1549 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6240 -1.8192 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 1.7610 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -2.2292 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7081 1.3472 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 1.9827 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 1.5320 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0308 1.6055 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -2.6102 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0126 -1.7903 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 2.1283 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 1.8477 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 -2.5813 1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 -2.1713 1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5595 2.6905 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 2.5797 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 -3.0445 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2455 2.7882 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0212 2.3524 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 0.9285 1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 0.6286 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 -2.2421 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6255 0.9051 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0108 -1.4767 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4313 -2.1429 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 3.3081 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3102 2.8361 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5582 2.3704 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9759 3.2158 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2165 1.5171 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9869 3.2769 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8615 2.4444 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2104 0.4933 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 30 1 0 0 0 0
8 21 2 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 28 2 0 0 0 0
11 25 1 0 0 0 0
11 31 1 0 0 0 0
11 41 1 0 0 0 0
12 20 1 0 0 0 0
12 33 2 0 0 0 0
13 25 2 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 23 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 24 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 25 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
22 26 2 0 0 0 0
22 30 1 0 0 0 0
23 27 2 0 0 0 0
23 37 1 0 0 0 0
24 28 1 0 0 0 0
24 32 1 0 0 0 0
26 27 1 0 0 0 0
27 38 1 0 0 0 0
28 39 1 0 0 0 0
29 31 2 0 0 0 0
29 40 1 0 0 0 0
31 42 1 0 0 0 0
32 43 1 0 0 0 0
32 44 1 0 0 0 0
32 45 1 0 0 0 0
33 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
4.2 InChl
InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)
4.3 InChlKey
LUUMLYXKTPBTQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(N=C1)C(=O)C2=C3C=CNC3=NC=N2)NS(=O)(=O)C4=CC(=C(C=C4)Cl)C(F)(F)F
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
