3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-0.2830 1.3132 -2.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1583 3.0777 1.9206 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 0.2773 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 -2.3009 -2.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 -4.1449 -1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5781 0.0573 0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 2.2611 -0.2833 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6503 2.1907 0.7223 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 1.5057 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2685 1.1592 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 1.6636 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9602 1.1984 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 1.7016 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7627 2.4912 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8314 -1.1113 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 2.5756 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 2.0786 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8228 0.2568 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2541 1.5065 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 1.2818 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9512 -1.5232 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9862 -1.8374 1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 -2.6890 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0047 0.6248 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 -3.0032 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3543 -3.4290 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2977 1.0268 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 -0.6203 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1091 -1.0989 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3575 0.1586 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8009 -1.4884 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 -3.1329 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2422 -2.0273 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9749 0.8985 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 2.6701 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 3.3611 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3864 2.2872 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 3.0533 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -0.4906 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2037 1.9533 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 -1.0677 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6481 -1.5259 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1958 2.4026 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3523 -3.5764 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 -4.3390 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5021 2.0042 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7592 -0.9939 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3725 0.4743 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5962 -2.4654 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6121 -1.8712 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9316 -3.0724 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0679 -1.8672 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 -2.6086 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 2 0 0 0 0
3 20 2 0 0 0 0
4 32 1 0 0 0 0
4 53 1 0 0 0 0
5 32 2 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 20 1 0 0 0 0
9 24 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 34 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 22 2 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 32 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 30 1 0 0 0 0
27 46 1 0 0 0 0
28 31 2 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[(Z)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
4.2 InChl
InChI=1S/C24H20N4O5/c1-15-7-9-17(10-8-15)25-21(29)14-28-22(30)20(26-24(28)33)13-19-6-3-11-27(19)18-5-2-4-16(12-18)23(31)32/h2-13H,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)/b20-13-
4.3 InChlKey
BJCKKLXERBMNHP-MOSHPQCFSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=CC(=C4)C(=O)O)NC2=O
4.5 lsomeric SMILES
CC1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C/C3=CC=CN3C4=CC=CC(=C4)C(=O)O)/NC2=O
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
