3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
4.0416 -1.4680 -2.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 2.6210 -0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3911 -1.4209 -0.9465 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 0.0303 -1.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9764 0.5464 -1.5855 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 2.1344 0.4896 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7027 0.8201 0.3329 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 -1.5955 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 -2.0755 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6735 -0.6717 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -1.6208 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 -0.5705 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7607 -0.6436 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 0.0677 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1509 -0.8863 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 -3.0256 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 -2.1382 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 1.2691 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 -0.4175 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 -3.5246 2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4931 -3.0892 2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 1.5989 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 1.2459 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9005 -0.1932 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3024 2.0072 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4382 1.7204 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 2.4791 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1648 1.4087 2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 2.3536 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0971 1.2829 2.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 1.7554 2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 -1.4450 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 -2.6395 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 0.0351 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4555 0.3930 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 -0.7455 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1464 -0.7487 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 -1.9054 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5533 -3.3680 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 -1.8087 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 -4.2628 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0430 -3.4910 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8702 0.4911 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 2.9840 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0041 1.6623 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8317 -1.0961 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9591 2.6649 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 2.9462 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 1.0372 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 2.7190 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 0.8155 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2073 1.6554 2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 22 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
6 44 1 0 0 0 0
7 24 2 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 17 2 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
4.2 InChl
InChI=1S/C24H21N5O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31)
4.3 InChlKey
KIWODJBCHRADND-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC2=C(C(=O)NC2=O)C3=CN(C4=CC=CC=C43)CCCN5C=CN=C5
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
