3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
6.7009 0.0186 -0.3036 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4255 -0.8774 -0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 3.3466 0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 -2.1697 -1.8312 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 1.3192 0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7936 2.0641 0.3993 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 -0.8591 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3163 0.2210 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 -1.8613 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9870 1.4542 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 -1.0751 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 -2.6703 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 0.1120 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 2.1893 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4810 1.4360 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -2.1587 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6368 2.3595 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 -0.3532 -3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 -3.7663 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6702 1.6409 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 -3.2517 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 -4.0419 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 1.7332 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 1.0043 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 1.8826 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8501 0.4251 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8933 1.3035 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4981 0.5747 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -2.5581 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8098 3.0245 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5661 1.1887 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 0.5167 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5652 -1.5525 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5718 3.2953 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5431 2.6603 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 0.6962 -3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 -0.7876 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 -0.3855 -3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 -4.3818 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2050 0.7698 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0738 1.8879 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7952 2.4970 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 -3.4856 3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 -4.8861 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1011 0.8787 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 2.4461 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 -0.1432 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 1.4192 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 29 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
11 18 1 0 0 0 0
12 19 2 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 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
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(4-fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
4.2 InChl
InChI=1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,24-25H,11-12H2,1-2H3
4.3 InChlKey
ZKJAZFUFPPSFCO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F
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
