3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
1.1541 -2.8403 0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7716 4.1652 0.7879 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2843 1.9250 -1.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4352 0.4645 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8723 1.0662 0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 -1.1059 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2079 -3.1660 0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6009 0.7913 -0.4444 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4331 1.4475 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 0.6029 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1777 -0.6505 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8021 -0.7512 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 -1.9801 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 -1.7848 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1960 2.4855 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 -3.1265 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3019 -3.0294 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 -2.0949 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5046 2.7709 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -1.6123 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5862 -1.0758 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 0.1781 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -1.8086 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 0.6993 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1691 -0.0335 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 -1.2874 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 3.0307 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1306 0.6486 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 4.2765 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1076 1.7950 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 1.1228 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 1.4159 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 2.4970 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4816 0.6553 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7122 0.9320 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6145 0.5354 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9960 -1.7189 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2761 2.8211 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4207 3.1030 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -4.1168 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8777 -3.9317 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 2.4852 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3373 2.2339 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6105 4.3197 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 0.7517 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5414 -2.7894 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7892 -1.8732 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 3.1626 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4789 2.8591 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4326 0.8760 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6719 -0.2718 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4487 4.1512 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6214 4.4691 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9746 5.1485 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8149 1.5941 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5799 2.7187 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6681 1.9565 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 44 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 18 1 0 0 0 0
6 20 2 0 0 0 0
7 18 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
4.2 InChl
InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3
4.3 InChlKey
NUIKTBLZSPQGCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC
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
