3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
0.3587 -1.4078 1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 -1.3417 -0.4829 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 -0.9147 -0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9882 -0.5643 0.8059 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 -0.5104 -0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3141 -0.3992 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6584 -0.7881 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9977 0.9429 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6712 0.1509 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 1.8820 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 1.4858 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 -0.0777 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1383 -0.9483 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 1.2783 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 -0.4631 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7451 1.7633 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6666 0.8926 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -0.9807 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 -1.8254 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 1.2936 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 -2.2982 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7120 -0.1573 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7592 2.9214 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 2.2169 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 -2.0066 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 1.9647 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -0.5773 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0809 -1.1409 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 2.8189 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6204 1.2703 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 5 2 0 0 0 0
4 12 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-anilino-3-phenyliminourea
4.2 InChl
InChI=1S/C13H12N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)
4.3 InChlKey
ZFWAHZCOKGWUIT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NNC(=O)N=NC2=CC=CC=C2
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
