3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
-8.3090 -0.9305 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 1.6860 0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 1.0585 -0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0830 -1.1295 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5615 -2.8355 -0.5441 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0725 -1.5598 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5892 0.9319 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1176 1.3473 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 1.2591 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 1.6896 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 1.4057 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 1.8415 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 0.8763 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5702 1.5784 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0216 -0.2975 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0292 1.8898 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 0.3600 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4764 0.1174 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3968 -0.4525 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2903 2.5599 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3490 -2.2100 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 -1.3376 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3837 1.7440 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3850 -3.2811 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0534 0.5812 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2121 1.0961 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6191 2.3173 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4154 -1.5357 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0538 -2.4798 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 -2.5406 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1834 -3.7500 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 1.1870 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 -0.1488 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 0.2802 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 1.9126 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 0.6096 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0803 2.2977 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 2.7771 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 1.3467 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 0.3397 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 1.9570 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9604 1.3163 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 2.9091 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 2.8058 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 -0.3836 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 3.5134 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 -2.5807 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -1.8720 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 -1.2839 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9239 2.5338 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6176 -3.3479 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0901 -4.2672 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1147 0.4915 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2446 0.9734 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 3.0799 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4252 -3.3659 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5481 -3.2888 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2289 -3.6543 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 -3.8881 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7687 -4.6415 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
5 56 1 0 0 0 0
6 19 1 0 0 0 0
6 30 2 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 26 2 0 0 0 0
19 25 1 0 0 0 0
20 27 2 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 29 2 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one
4.2 InChl
InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31)
4.3 InChlKey
ANGUXJDGJCHGOG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCC4=CC(=CC=C4)N5CCNC5=O
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
