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
4.5071 1.8871 -1.0800 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -3.0745 0.0382 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 -2.9937 1.8074 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3337 -3.2297 -0.1543 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2409 0.9685 -1.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9967 3.1367 -1.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 -0.1816 -3.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9683 0.8990 -2.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 -0.6856 0.9047 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 1.0692 2.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -1.2129 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0767 -1.1379 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1608 -0.5193 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 0.3362 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 0.4666 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 -0.4011 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 -0.7590 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -1.0827 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4123 -2.3367 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 0.9840 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1578 1.4672 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1862 1.0058 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -0.3792 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 1.6875 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 -2.5652 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8562 2.2560 2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 2.0167 2.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8633 0.0658 -2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5591 2.3129 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 -0.9501 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 -2.2225 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 -0.4903 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1798 -1.8159 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 -2.0636 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 -3.2282 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 -2.6161 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1509 1.5708 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0730 1.6300 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 -0.9098 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9715 2.7671 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5328 3.0420 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 2.6224 3.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8992 1.3958 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 2.9368 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4154 2.8673 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5365 0.3745 -4.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 22 1 0 0 0 0
1 29 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
7 28 1 0 0 0 0
7 46 1 0 0 0 0
8 28 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 14 1 0 0 0 0
10 27 2 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
15 21 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 28 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
4.2 InChl
InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
4.3 InChlKey
GFPPXZDRVCSVNR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(N1CC3=C(C=C(C=C3)S(=O)(=O)C)C(F)(F)F)N=CC=C2)CC(=O)O
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
