3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
-4.0657 -1.0922 1.2282 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -1.0166 -1.7579 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2533 3.2259 -2.1446 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 -0.7357 2.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5799 -2.3419 0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 1.0643 2.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 0.1702 1.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 -0.8347 0.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 -1.8187 -0.9379 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5380 -2.9220 -1.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3920 2.0081 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 -0.9720 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3955 -0.8802 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 -1.9286 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5712 0.1794 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 -1.9642 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7214 0.2016 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6561 1.2573 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 -2.9259 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 -1.8619 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2984 1.3849 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -0.8910 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6056 0.9185 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7059 0.0786 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2543 1.3461 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2814 0.4615 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 -1.3279 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9481 -0.4305 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3282 2.7908 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 1.1002 -1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7718 2.3676 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6290 3.1442 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7563 2.2448 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 -2.8148 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 1.9970 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4535 0.8514 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 1.7569 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 -3.7840 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9335 -2.6799 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2795 0.8421 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 1.4696 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1692 -2.3812 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9705 -0.7716 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4888 3.4715 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3884 1.9735 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2115 1.0046 -3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1863 3.2592 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0787 4.1016 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 24 1 0 0 0 0
3 33 1 0 0 0 0
6 15 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 13 2 0 0 0 0
8 20 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
9 39 1 0 0 0 0
10 19 1 0 0 0 0
10 20 2 0 0 0 0
11 23 1 0 0 0 0
11 32 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
16 34 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
21 29 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
24 30 1 0 0 0 0
25 31 2 0 0 0 0
25 41 1 0 0 0 0
26 40 1 0 0 0 0
27 28 2 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 32 2 0 0 0 0
29 44 1 0 0 0 0
30 33 2 0 0 0 0
30 46 1 0 0 0 0
31 33 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C22H15F2N5O3S/c1-29-20-13(9-19(21(29)30)33(31,32)18-5-2-14(23)10-16(18)24)11-26-22(28-20)27-15-3-4-17-12(8-15)6-7-25-17/h2-11,25H,1H3,(H,26,27,28)
4.3 InChlKey
ZEHBZHZMQSHZFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=NC(=NC=C2C=C(C1=O)S(=O)(=O)C3=C(C=C(C=C3)F)F)NC4=CC5=C(C=C4)NC=C5
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
