3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.2673 1.2737 -1.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 -0.4657 -0.2576 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 0.9529 0.4374 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2071 0.8877 1.7706 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -0.4714 0.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8007 -1.6549 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 -1.2639 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 -0.9662 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -1.9607 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2389 0.8072 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3947 1.6342 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 -0.8590 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0256 -0.7774 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -0.5817 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 3.1080 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1237 0.0612 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 0.5185 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8850 -1.1630 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 1.0686 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0634 -0.6233 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 0.4753 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4635 -2.5070 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 -1.4886 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9207 -1.1614 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6967 -2.3339 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5696 -2.0342 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7569 -0.8180 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0403 -0.4199 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 -2.8832 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3773 -2.1619 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 -0.9118 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7891 -1.3558 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 0.2739 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 3.5454 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 3.3358 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 3.5417 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 0.2040 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 1.6578 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 -2.0199 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 1.9239 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 -1.0675 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 0.8784 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 11 2 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 38 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 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
4. 国际命名与标识
4.1 IUPAC Name
2-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylimidazol-4-one
4.2 InChl
InChI=1S/C17H21N3O/c1-4-17(3)19-12(2)16(21)20(17)10-9-13-11-18-15-8-6-5-7-14(13)15/h5-8,11,18H,4,9-10H2,1-3H3
4.3 InChlKey
YDMIZYMNWJPLBD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(N=C(C(=O)N1CCC2=CNC3=CC=CC=C32)C)C
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
