3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
8.3402 0.0360 -1.6607 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 1.1623 0.8732 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 -1.2647 1.7748 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4970 -1.1347 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 -2.8560 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1319 1.3904 -0.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 4.1868 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 0.1821 1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 2.4612 1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4036 -1.9608 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2975 -0.5190 0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 1.8843 0.5149 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 -3.2962 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 -3.5360 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1172 -4.0588 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 -0.9409 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8046 -1.8481 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 0.4385 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 0.5941 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 1.5949 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6832 -0.3924 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3284 2.8448 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 3.0426 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1589 2.0759 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7004 -0.7763 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 0.1147 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 4.0802 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 -0.6535 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3355 0.2376 -1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3526 -0.1466 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5353 0.3803 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5896 -1.0106 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5840 1.1533 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6929 -1.6285 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6872 0.5353 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7418 -0.8556 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9214 -1.5165 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0577 -3.8694 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1413 -4.2511 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 -2.7163 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -3.5763 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 -5.1267 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 2.1831 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3388 1.2537 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1394 2.9918 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 0.4139 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 4.5144 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 3.8902 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 4.8291 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8117 -0.9586 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 0.6343 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 -1.6350 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5590 2.2380 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7250 -2.7131 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4981 1.1481 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6365 -2.4584 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3629 -0.8816 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6831 -1.7259 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 6 1 0 0 0 0
2 8 2 0 0 0 0
2 9 2 0 0 0 0
2 31 1 0 0 0 0
3 25 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 20 1 0 0 0 0
7 23 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
12 19 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 22 2 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
33 35 2 0 0 0 0
33 53 1 0 0 0 0
34 36 2 0 0 0 0
34 54 1 0 0 0 0
35 36 1 0 0 0 0
35 55 1 0 0 0 0
36 37 1 0 0 0 0
37 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C25H21FIN3O6S/c1-13-4-9-17(10-5-13)37(34,35)36-21-14(2)23(31)28(3)22-20(21)24(32)29(16-7-8-16)25(33)30(22)19-11-6-15(27)12-18(19)26/h4-6,9-12,16H,7-8H2,1-3H3
4.3 InChlKey
RCCOZJPSLZNDFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=O)N(C3=C2C(=O)N(C(=O)N3C4=C(C=C(C=C4)I)F)C5CC5)C)C
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
