3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-3.8087 -0.8109 -2.1338 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 1.2977 -2.6412 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 0.4019 -1.7357 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 2.9522 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3716 0.9072 0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1446 0.2725 0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 -1.3739 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0976 -0.4040 0.4656 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 -3.6417 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2720 0.7720 -0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 2.3036 0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8014 0.6023 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 3.2358 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4488 1.6266 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 2.6029 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 -0.1098 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -0.7445 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6391 -2.0863 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 -2.3709 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 0.9468 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 0.9926 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 -3.1363 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9264 0.7417 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 -4.4455 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5753 1.2937 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 -4.6425 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 0.4139 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9547 1.3342 2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7523 1.0683 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9786 2.5127 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9784 -0.3890 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2775 0.6218 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 3.1386 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 4.2814 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5327 1.4758 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0773 1.5283 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 2.4969 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 1.9213 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 3.6266 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 -1.0836 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 1.5818 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0875 1.4218 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 -2.9748 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5331 -5.2792 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 1.4966 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9275 -5.6439 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 1.5661 3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8342 1.0871 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 16 1 0 0 0 0
6 17 2 0 0 0 0
7 16 2 0 0 0 0
7 19 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 40 1 0 0 0 0
9 19 1 0 0 0 0
9 26 2 0 0 0 0
10 23 1 0 0 0 0
10 29 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-3-methylmorpholin-4-yl]-N-[[2-(trifluoromethyl)pyridin-3-yl]methyl]pyrido[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C19H19F3N6O/c1-12-11-29-9-8-28(12)18-26-16-14(5-3-7-24-16)17(27-18)25-10-13-4-2-6-23-15(13)19(20,21)22/h2-7,12H,8-11H2,1H3,(H,24,25,26,27)/t12-/m0/s1
4.3 InChlKey
IZFVCNUAPFSNCO-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1COCCN1C2=NC3=C(C=CC=N3)C(=N2)NCC4=C(N=CC=C4)C(F)(F)F
4.5 lsomeric SMILES
C[C@H]1COCCN1C2=NC3=C(C=CC=N3)C(=N2)NCC4=C(N=CC=C4)C(F)(F)F
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
