3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-3.5639 -1.3288 -2.4070 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7562 -0.1324 -2.4510 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 -4.7563 0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 4.6491 -0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 -2.2405 0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 2.3984 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 0.0729 0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 -0.9224 0.3485 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 1.4646 0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0068 1.3449 1.7644 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2351 0.9478 1.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 -3.4626 0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1307 -2.4110 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4664 -4.5728 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -3.5741 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 -0.9730 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 -3.8863 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5597 2.2573 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 3.5892 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 1.2595 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2431 3.5662 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 4.8266 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7258 0.3285 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 0.4669 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 -0.0865 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 1.1670 1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 0.0751 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 -0.8601 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 0.7929 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1617 -3.3133 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 -1.5222 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 -2.5991 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 -4.3404 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9583 -5.5249 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 -3.3444 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 -3.7809 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 -4.1362 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 -3.0816 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 -4.7660 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 2.0003 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 1.4673 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4833 3.7515 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 3.4588 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 3.7805 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3150 3.5031 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 5.6970 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 5.0484 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 1.6215 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1223 -0.3466 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9963 -1.7450 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8242 0.9415 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5435 1.4778 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 16 1 0 0 0 0
7 20 2 0 0 0 0
8 16 2 0 0 0 0
8 23 1 0 0 0 0
9 20 1 0 0 0 0
9 23 2 0 0 0 0
10 26 1 0 0 0 0
10 29 2 0 0 0 0
11 29 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(difluoromethyl)-5-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-2-amine
4.2 InChl
InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m0/s1
4.3 InChlKey
SYKBZXMKAPICSO-NSHDSACASA-N
4.4 Canonical SMILES
CC1COCCN1C2=NC(=NC(=N2)N3CCOCC3)C4=CN=C(C=C4C(F)F)N
4.5 lsomeric SMILES
C[C@H]1COCCN1C2=NC(=NC(=N2)N3CCOCC3)C4=CN=C(C=C4C(F)F)N
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
