3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
1.5867 0.4052 2.2714 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 1.6667 2.4637 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2062 -3.3924 1.9429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5239 3.3506 1.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7551 -2.3071 -0.6321 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 2.3251 -0.9294 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6698 -0.0090 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4755 1.0654 -0.7442 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3279 -1.3246 -0.5900 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4904 -1.0910 -1.5134 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5678 -0.5934 -0.4588 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 -2.3294 -0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1842 -3.6085 -0.2808 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8916 3.4989 -0.3547 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9185 2.4499 -0.7759 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6046 -3.7171 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 -4.5627 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 4.5897 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1155 3.8963 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9538 -2.2672 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 -3.5877 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 3.4158 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 2.3331 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 -1.1695 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8655 1.0658 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0028 -0.1645 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -0.2489 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1569 0.3615 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 -0.9574 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5424 0.2468 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 1.1431 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 -0.4837 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 -1.5304 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 -3.8499 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1647 3.6417 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5060 1.7419 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 -3.6455 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 -4.1540 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -5.4605 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2226 -4.8887 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 4.9273 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8858 5.4688 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 4.3979 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3106 3.9076 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -2.2983 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 -1.3473 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 -2.8083 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 -4.5484 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 4.3097 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6266 2.5449 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 1.3560 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 2.4715 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 -1.4564 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 0.7114 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 1.9990 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0949 0.1523 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0114 -1.1236 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 24 2 0 0 0 0
7 25 1 0 0 0 0
8 25 2 0 0 0 0
8 26 1 0 0 0 0
9 24 1 0 0 0 0
9 26 2 0 0 0 0
10 29 1 0 0 0 0
10 32 2 0 0 0 0
11 32 1 0 0 0 0
11 56 1 0 0 0 0
11 57 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4,6-bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine
4.2 InChl
InChI=1S/C21H25F2N7O2/c22-18(23)15-5-17(24)25-6-16(15)19-26-20(29-11-1-2-12(29)8-31-7-11)28-21(27-19)30-13-3-4-14(30)10-32-9-13/h5-6,11-14,18H,1-4,7-10H2,(H2,24,25)/t11-,12+,13-,14+
4.3 InChlKey
UGDKPWVVBKHRDK-KPWCQOOUSA-N
4.4 Canonical SMILES
C1CC2COCC1N2C3=NC(=NC(=N3)C4=CN=C(C=C4C(F)F)N)N5C6CCC5COC6
4.5 lsomeric SMILES
C1C[C@H]2COC[C@@H]1N2C3=NC(=NC(=N3)C4=CN=C(C=C4C(F)F)N)N5[C@@H]6CC[C@H]5COC6
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
