3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
8.1759 -4.0003 0.1460 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.0708 -4.7346 -0.4516 F 0 0 0 0 0 0 0 0 0 0 0 0
8.3476 1.0971 0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8188 -0.5868 0.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4969 -3.8749 0.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2253 -4.9624 0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1438 1.8519 0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6552 1.4723 -0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 1.3622 0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1724 0.9673 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 3.1052 0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8383 0.4266 0.0680 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1126 2.6127 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4386 -0.9609 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5574 2.3155 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3275 0.3556 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 3.1478 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 1.7531 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 1.5932 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5442 1.2251 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1796 0.0721 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 3.9776 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4074 -2.4328 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4369 3.2078 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0437 1.1420 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2352 1.7694 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7429 4.2289 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8026 2.9267 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4093 0.8608 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5706 -0.0226 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9145 -1.6318 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5141 -1.5649 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1846 -1.2750 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 -1.0858 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0164 -2.3382 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4662 -2.9065 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0656 -2.8395 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4238 -4.3819 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5417 -3.5103 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7552 1.6382 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0127 0.9567 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 0.5426 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6345 1.1860 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2469 2.2789 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2651 0.8912 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2267 2.1755 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2685 4.8148 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 4.1212 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 0.4335 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 5.2469 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 3.6287 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7098 -0.0637 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2308 2.1014 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2696 -1.3335 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8549 -1.2064 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1446 -1.0539 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3213 -1.0792 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3924 -3.2269 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8326 -3.4315 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1239 -3.3104 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9017 -5.3618 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4544 -4.4073 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0706 -3.6223 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3229 2.5532 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8877 1.8875 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4009 0.9297 -1.5886 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 23 1 0 0 0 0
1 38 1 0 0 0 0
2 39 1 0 0 0 0
3 30 1 0 0 0 0
3 40 1 0 0 0 0
4 16 2 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 46 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
9 53 1 0 0 0 0
10 26 2 0 0 0 0
11 17 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
13 22 1 0 0 0 0
14 31 2 0 0 0 0
14 32 1 0 0 0 0
15 24 2 0 0 0 0
15 25 1 0 0 0 0
17 27 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 30 2 0 0 0 0
21 34 1 0 0 0 0
22 27 2 0 0 0 0
22 47 1 0 0 0 0
23 33 2 0 0 0 0
23 35 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 33 1 0 0 0 0
31 36 1 0 0 0 0
31 55 1 0 0 0 0
32 37 2 0 0 0 0
32 56 1 0 0 0 0
33 54 1 0 0 0 0
34 35 2 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
36 39 2 0 0 0 0
36 59 1 0 0 0 0
37 39 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
40 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
4.2 InChl
InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1
4.3 InChlKey
NRJKIOCCERLIDG-GOSISDBHSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)F)C(=O)NC2=CC=C(C=C2)C3=CN4C(=NC(=N4)NC5=C(C=C(C=C5)S(=O)(=O)C)OC)C=C3
4.5 lsomeric SMILES
C[C@H](C1=CC=C(C=C1)F)C(=O)NC2=CC=C(C=C2)C3=CN4C(=NC(=N4)NC5=C(C=C(C=C5)S(=O)(=O)C)OC)C=C3
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
