3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-6.8156 -2.3989 -1.3146 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.6680 1.9154 0.1409 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 -2.0701 2.2344 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 -1.3946 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -1.3948 0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 -4.1106 -1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4269 4.1865 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -0.0406 0.5588 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 3.2267 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 2.2426 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2337 -0.3708 0.6778 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 0.9061 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 -1.1278 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 2.0809 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 -2.0983 -0.3615 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7295 -0.2908 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6097 0.8121 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5687 1.2116 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 1.9188 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 3.2203 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 -3.2520 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3889 4.4798 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4791 -0.8239 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 -1.6772 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 -0.4218 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4809 -2.1287 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 -0.8733 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 -1.7267 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6919 -1.6692 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0150 -0.7005 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -2.5137 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6657 1.2961 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 -3.8313 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1250 -2.8830 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7303 -1.0030 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0015 4.3443 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 4.7645 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6809 5.2916 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -0.7067 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 0.2049 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -4.8335 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0559 -2.7931 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 -0.5558 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 19 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 39 1 0 0 0 0
5 16 2 0 0 0 0
6 21 1 0 0 0 0
6 41 1 0 0 0 0
7 20 2 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
17 19 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
4.2 InChl
InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
4.3 InChlKey
RCLQNICOARASSR-SECBINFHSA-N
4.4 Canonical SMILES
CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(C=N2)CC(CO)O
4.5 lsomeric SMILES
CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(C=N2)C[C@H](CO)O
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
