3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
-1.7300 -0.2320 1.8805 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 -3.3041 0.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 -1.9726 -0.2744 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7362 0.8176 -0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 1.8302 1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6703 0.3797 0.9687 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 1.1637 -0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -0.6570 -0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3860 -0.1825 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 -1.1509 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2105 -0.8088 -2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7882 0.2175 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 -2.2947 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 1.0069 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 -0.9813 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 0.2175 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 1.2029 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6794 0.3729 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 0.4493 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 1.1991 1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5928 1.5984 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3894 -0.0743 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 1.2026 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 -2.5880 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 -1.4739 -2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1997 0.1469 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 -1.2537 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3767 1.7725 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 -1.7676 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0112 2.1411 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 1.3818 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3644 2.0927 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0995 -0.7085 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5543 1.7786 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4533 0.1957 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 13 2 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 12 2 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 35 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-(5-fluoropyrimidin-4-yl)-3-methyl-6-(1H-pyrazol-4-yl)-2H-isoindol-1-one
4.2 InChl
InChI=1S/C16H12FN5O/c1-16(14-13(17)7-18-8-19-14)12-3-2-9(10-5-20-21-6-10)4-11(12)15(23)22-16/h2-8H,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
4.3 InChlKey
KNLVLWZENYQYRT-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1(C2=C(C=C(C=C2)C3=CNN=C3)C(=O)N1)C4=NC=NC=C4F
4.5 lsomeric SMILES
C[C@@]1(C2=C(C=C(C=C2)C3=CNN=C3)C(=O)N1)C4=NC=NC=C4F
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
