3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-5.6821 -0.6160 -2.3207 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 -0.3453 1.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2842 0.4886 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8187 2.6882 -0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0767 -2.2978 0.8705 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 -1.0441 0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 -3.2314 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 -2.6990 -0.8877 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5447 -2.4556 -1.1489 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9436 4.8344 0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 4.5007 0.6728 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 -2.3385 1.5251 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5078 -2.2324 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 -3.5854 2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 -1.3886 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 -1.2636 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 0.2654 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 -3.3059 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 -1.3145 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 1.2884 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3859 -2.3457 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 -3.3733 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 -0.3235 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3690 0.9522 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9092 2.6766 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1073 -0.3452 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3069 -0.4363 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7298 3.7781 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6510 3.1814 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 -1.4985 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4847 0.3182 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3599 6.2111 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4331 1.4596 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6564 3.7977 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4567 -1.4903 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4886 -4.5162 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 -3.6363 3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4220 -3.5681 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 0.4130 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 -4.0677 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -4.1718 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 1.7606 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 0.4784 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7806 3.8997 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 2.6516 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3687 -1.6641 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9761 -0.6248 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2528 0.3516 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 6.5362 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 6.8100 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 6.2933 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3698 1.3314 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6462 1.4790 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1386 4.7104 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5963 3.7261 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8568 3.8551 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 16 2 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 15 2 0 0 0 0
9 21 1 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 32 1 0 0 0 0
11 29 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 30 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
31 33 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(1R)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one
4.2 InChl
InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1
4.3 InChlKey
DWHXUGDWKAIASB-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C1=NN=C2N1C=C(C=C2F)C3=CN(N=C3)C)N4C=CC5=C(C4=O)C=C(C=N5)OCCOC
4.5 lsomeric SMILES
C[C@H](C1=NN=C2N1C=C(C=C2F)C3=CN(N=C3)C)N4C=CC5=C(C4=O)C=C(C=N5)OCCOC
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
