3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-3.0764 -1.7439 -2.8815 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.6969 -0.5480 3.0708 I 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 1.6288 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 -2.1065 0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 -1.1748 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3094 1.0276 -0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 -0.6015 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 0.3421 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 0.2073 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 -1.2672 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 1.4972 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4569 2.3347 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 -2.2797 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 -1.0176 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 2.0488 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3617 -1.0599 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3941 3.6983 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5206 -2.9490 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0177 3.4179 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1215 4.2257 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 -0.8412 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 -1.3151 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 -1.1367 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 -1.3541 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5252 -0.8801 1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1064 0.0524 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5993 -0.2054 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 -0.0695 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 -1.3724 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 -0.4923 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0848 -1.7695 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5949 -3.0473 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 -1.7781 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 1.4717 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2820 4.3184 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3052 -3.6676 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 -3.4877 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9473 -2.2108 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 3.8573 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 5.2846 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 -0.6431 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -1.4819 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7155 0.4627 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9188 0.7930 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9846 -0.6401 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7832 -0.9440 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3112 0.8428 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1667 1.7020 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 14 2 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 27 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(2-aminoethoxy)-3,5-diiodophenyl]-(2-butyl-1-benzofuran-3-yl)methanone
4.2 InChl
InChI=1S/C21H21I2NO3/c1-2-3-7-18-19(14-6-4-5-8-17(14)27-18)20(25)13-11-15(22)21(16(23)12-13)26-10-9-24/h4-6,8,11-12H,2-3,7,9-10,24H2,1H3
4.3 InChlKey
ZOCLVGHDXBVATF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN)I
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
