3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
8.1397 0.0908 -1.4560 I 0 0 0 0 0 0 0 0 0 0 0 0
4.7527 1.4562 2.4977 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 -1.2254 1.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 -3.5034 0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 3.2778 -1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0771 2.5950 1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 -2.3856 0.4389 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5651 -1.2031 -0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7398 2.3116 -0.3664 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 1.2413 0.9433 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7832 1.0969 0.5142 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 -3.6540 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3307 -4.6094 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4584 -3.8690 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 -1.2229 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 -2.4417 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 0.0356 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8022 -0.0265 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 1.1758 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 1.0106 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0159 -1.1850 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4136 2.2997 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 1.0285 -2.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 -0.0526 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6985 -2.3014 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4914 3.5678 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7137 0.9889 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0879 -0.0359 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 -2.2848 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7875 -1.1520 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8660 1.0999 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 0.6149 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1291 0.8444 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1252 0.3593 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2587 0.4740 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2591 2.3012 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3484 3.2825 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 -4.0646 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 -5.6670 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 -4.3295 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 -4.4294 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 -3.1067 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 1.7725 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9207 1.4640 -3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1317 1.6435 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 0.0336 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 0.7611 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2188 -3.1660 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4339 3.4604 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 3.8087 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 4.4027 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6377 -3.1438 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8738 -1.1509 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 0.5151 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7974 1.0302 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9988 0.9397 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 0.0716 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9270 3.5298 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9063 4.1983 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0095 2.8473 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 31 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 22 2 0 0 0 0
6 36 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
9 26 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
10 43 1 0 0 0 0
11 28 1 0 0 0 0
11 36 1 0 0 0 0
11 55 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 33 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
34 57 1 0 0 0 0
36 37 1 0 0 0 0
37 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
4.2 InChl
InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
4.3 InChlKey
LIRYPHYGHXZJBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5
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
