3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
5.1911 -3.1281 0.1796 I 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 -1.5443 -1.8682 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5261 -2.1719 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 1.7240 0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7703 -0.2315 0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 -0.1477 0.4124 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 1.9803 0.6955 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 3.1790 -0.6806 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 -1.0035 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0419 -0.5695 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 -1.7990 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 -0.9410 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 1.1216 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 1.8529 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 1.2340 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 -0.8320 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 -1.5142 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 -0.8076 1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5108 -2.1722 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9826 -1.4657 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 2.4118 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3611 -2.1481 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 3.3706 -2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1274 3.6020 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3494 -1.4386 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8543 0.2940 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0805 -0.7043 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7124 -2.7610 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4931 -1.7455 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 2.9239 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -0.2898 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 -2.6976 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6291 -1.4360 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 2.1689 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 3.4306 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4103 2.5343 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 4.2994 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 2.7752 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5401 3.9222 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 4.4471 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
7 21 2 3 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-[1-cyclopropyl-3-(2-fluoro-4-iodophenyl)-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
4.2 InChl
InChI=1S/C16H16FIN4O2/c1-20(2)9-19-14-8-15(23)21(11-4-5-11)16(24)22(14)13-6-3-10(18)7-12(13)17/h3,6-9,11H,4-5H2,1-2H3
4.3 InChlKey
GKWAQSJPMOCJHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C=NC1=CC(=O)N(C(=O)N1C2=C(C=C(C=C2)I)F)C3CC3
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
