3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
7.9068 -1.8799 0.4347 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.6609 -0.8080 -2.0324 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 3.6952 -0.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0033 1.7717 2.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 0.8625 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 -0.8749 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2216 -0.9803 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8674 0.7973 -0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 -2.9961 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0118 2.1336 -0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0420 1.6600 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2647 0.7715 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0680 2.5856 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 1.0039 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6231 -0.0270 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4851 -0.7227 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9175 0.3794 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 0.3443 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 0.1357 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 -0.7980 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7094 -1.5474 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0442 -0.4396 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8653 -0.4746 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5182 -0.8665 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 -2.9243 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9792 -1.6502 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 0.3837 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8174 -3.6037 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8100 1.5288 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0488 -0.0350 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7517 2.5749 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0494 2.3054 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0691 3.0076 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 2.1124 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -0.0912 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5812 0.6847 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 0.6412 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 0.2372 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 -1.4821 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2227 -0.8004 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 4.2716 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 -3.4547 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9853 -1.6529 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 -4.6881 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7342 1.6159 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9409 0.5964 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0079 -0.6562 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0619 -0.6530 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 3.6403 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 2 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 21 2 0 0 0 0
6 26 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 43 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
9 26 2 0 0 0 0
9 28 1 0 0 0 0
10 31 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
25 28 2 0 0 0 0
25 42 1 0 0 0 0
27 29 2 0 0 0 0
28 44 1 0 0 0 0
29 31 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
4.2 InChl
InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
4.3 InChlKey
RZUOCXOYPYGSKL-GOSISDBHSA-N
4.4 Canonical SMILES
CN1C(=CC=N1)NC2=NC=CC(=N2)C3=CC(=O)N(C=C3)C(CO)C4=CC(=C(C=C4)Cl)F
4.5 lsomeric SMILES
CN1C(=CC=N1)NC2=NC=CC(=N2)C3=CC(=O)N(C=C3)[C@H](CO)C4=CC(=C(C=C4)Cl)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
