3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
3.3785 0.0224 2.8246 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 1.1056 2.1592 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6096 -1.0631 2.1764 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 4.7454 0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3194 -4.7678 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9809 2.3332 -0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 -2.3343 -0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -0.0005 -0.2323 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0503 -1.2017 -0.4127 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0497 1.1978 -0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 -0.0236 -2.0924 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1925 -0.0205 -1.1672 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4412 2.3329 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2981 3.4999 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 -3.6035 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 -2.3680 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0024 3.6755 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9733 4.7799 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 -4.7302 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 -3.5601 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 1.1210 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 -1.1230 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 -0.0024 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 -0.0045 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 0.0049 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 -0.0187 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3061 0.0001 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.0173 1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7859 -0.0140 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 2.1560 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 1.5474 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2414 3.5504 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3536 3.4341 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8138 -3.8060 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4325 -3.5713 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8331 -1.4624 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 -2.4554 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0756 3.7221 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8691 3.8192 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 4.9301 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 5.6444 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 -5.6936 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -4.6156 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4327 -3.4381 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9511 -3.6574 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0606 -0.0271 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9908 0.0058 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7679 0.4049 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 -0.0253 -2.1189 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 28 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 21 2 0 0 0 0
8 22 1 0 0 0 0
9 22 2 0 0 0 0
9 23 1 0 0 0 0
10 21 1 0 0 0 0
10 23 2 0 0 0 0
11 26 1 0 0 0 0
11 29 2 0 0 0 0
12 29 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 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 46 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
4.2 InChl
InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
4.3 InChlKey
ADGGYDAFIHSYFI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=NC(=N2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4
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
