3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-3.4674 -0.3561 0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7875 1.2035 1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0132 1.0073 -0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5008 0.7805 1.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1647 -1.4476 0.4735 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -1.3398 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 -0.8824 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 2.0405 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -0.2714 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1647 0.4988 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -2.6594 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1758 2.9816 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 -0.8270 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9151 -3.7154 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8111 -2.8791 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1185 3.8323 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 3.0140 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -1.3735 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 0.3383 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2785 -4.9734 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1744 -4.1370 -1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2364 4.7131 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4697 3.8950 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 -5.1843 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4120 4.7444 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8033 -0.7576 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 0.9543 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 0.4063 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 0.3939 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 2.4592 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 1.8617 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 -2.4620 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 -3.5681 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6326 -2.0735 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 3.8210 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1849 2.3602 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 -2.2798 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 0.7681 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4604 -5.7887 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2753 -4.3012 -3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 5.3748 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 3.9199 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 -6.1635 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 5.4302 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6912 -1.2361 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 1.8554 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3417 -0.6082 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2028 0.3931 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0434 1.0036 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 21 2 0 0 0 0
15 34 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
17 23 2 0 0 0 0
17 36 1 0 0 0 0
18 26 1 0 0 0 0
18 37 1 0 0 0 0
19 27 2 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
4.2 InChl
InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3
4.3 InChlKey
HLZMYWLMBBLASX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)NC2=C(C(=O)N(C2=O)CC3=CC=CC=C3)C4=CC=CC=C4
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
