3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.3840 1.5491 -0.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8811 1.9252 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 -0.2702 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 -0.6469 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -0.2885 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5611 0.7286 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 0.3395 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 1.7002 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 -1.6286 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9361 0.4714 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 -0.1060 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 -0.4639 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8126 0.0873 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4109 -1.9009 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3434 -0.8654 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 -1.3939 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 1.0016 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 0.3385 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 -1.5742 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 0.8214 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4276 0.1758 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 2.8373 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 2.5443 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -2.4476 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6628 1.2769 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 -1.2864 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 0.9973 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2819 -0.7361 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7518 -2.9326 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4044 -1.0997 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4495 -2.2651 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 2.0098 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 -2.5815 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 1.7285 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 -1.6139 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2414 -0.7384 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5106 0.3170 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0116 1.0178 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-ethylphenyl)-3-(1H-indol-3-yl)urea
4.2 InChl
InChI=1S/C17H17N3O/c1-2-12-7-9-13(10-8-12)19-17(21)20-16-11-18-15-6-4-3-5-14(15)16/h3-11,18H,2H2,1H3,(H2,19,20,21)
4.3 InChlKey
UJZDIKVQFMCLBE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)NC(=O)NC2=CNC3=CC=CC=C32
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
