3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-0.3760 2.7964 0.1424 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2560 -0.9507 -2.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 -0.2525 1.9734 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 3.3895 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 1.3901 -0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -0.9740 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5929 -0.8257 0.2235 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 3.2117 0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9674 -3.9244 1.0556 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 -2.8875 1.3194 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6274 0.4936 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9950 0.7215 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 -2.0154 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 -0.5851 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8819 -0.2167 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 -1.9500 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 -2.9631 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 -3.0938 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 1.2268 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 1.6923 1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0713 2.5462 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 -2.8948 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9639 3.2283 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 0.5317 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 -4.0414 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 1.1980 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4143 -4.1067 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1874 2.2164 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5439 2.4471 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0657 2.5622 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2749 1.2139 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7047 -1.8899 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -1.8400 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7633 4.6722 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 3.7314 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 -3.8579 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 -1.1118 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3374 -3.1918 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2229 1.0501 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9355 1.8698 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 -4.8394 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 0.6886 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -4.9492 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0513 2.8169 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9197 3.2224 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7699 3.0781 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1363 0.7046 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5522 -1.0345 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0766 4.2020 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 -1.0502 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6497 5.0950 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 4.8060 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5997 5.2678 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 3.6219 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 3.3281 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 4.7831 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 -4.6718 2.1871 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 8 1 0 0 0 0
1 35 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 24 1 0 0 0 0
7 32 1 0 0 0 0
7 48 1 0 0 0 0
8 21 1 0 0 0 0
8 49 1 0 0 0 0
9 22 1 0 0 0 0
9 36 2 0 0 0 0
10 32 2 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 25 1 0 0 0 0
18 27 1 0 0 0 0
18 38 1 0 0 0 0
19 28 1 0 0 0 0
19 39 1 0 0 0 0
20 29 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 33 2 0 0 0 0
23 30 1 0 0 0 0
23 34 1 0 0 0 0
24 26 2 0 0 0 0
24 31 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 29 2 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
30 31 2 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 33 1 0 0 0 0
33 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[[6-[3-(1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide
4.2 InChl
InChI=1S/C26H21N5O4S/c1-16-10-11-18(13-22(16)30-36(2,34)35)29-24-14-23(27-15-28-24)17-6-5-7-19(12-17)31-25(32)20-8-3-4-9-21(20)26(31)33/h3-15,30H,1-2H3,(H,27,28,29)
4.3 InChlKey
CKUFOBCNTCLXJP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)NS(=O)(=O)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
