3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
-2.1483 1.0923 -3.1107 I 0 0 0 0 0 0 0 0 0 0 0 0
4.3233 -1.6689 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 1.9173 -0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 2.0775 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4364 0.0643 0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 0.5759 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0620 -0.3499 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7815 -0.1711 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0829 0.8508 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2086 -1.4661 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1962 -2.3511 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1945 1.8479 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5572 0.9214 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 1.0960 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8368 0.2832 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0805 -1.3453 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2143 1.0870 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 -1.9874 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 1.3109 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 -3.7346 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0640 2.1314 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7750 -3.3754 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0364 1.7122 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0851 -0.0879 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9472 -2.2454 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7927 -4.2312 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0980 1.1490 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 1.6735 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 1.3495 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4221 1.8744 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7505 1.5241 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7593 0.1645 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 -0.0943 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 1.2340 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9842 1.9275 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 0.5521 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8194 1.4537 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7567 2.7878 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5265 -0.2527 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0881 1.3417 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0951 -1.6803 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -1.5070 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 0.1194 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3494 1.5681 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 -1.3532 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 -4.3920 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5401 1.2153 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8528 2.8453 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4719 2.5587 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4559 0.4600 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9932 -1.1597 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1199 0.1738 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0021 -1.8849 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9630 -2.3542 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5139 -3.2516 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 -3.7916 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6156 -5.3037 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 0.8707 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4195 1.8019 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 2.1657 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 14 2 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
11 20 2 0 0 0 0
12 21 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
15 24 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 25 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
20 26 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 2 0 0 0 0
22 56 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 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
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
28 30 2 0 0 0 0
28 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone
4.2 InChl
InChI=1S/C25H30INO3/c1-4-7-11-23-24(19-10-8-9-12-21(19)30-23)25(28)18-13-14-22(20(26)17-18)29-16-15-27(5-2)6-3/h8-10,12-14,17H,4-7,11,15-16H2,1-3H3
4.3 InChlKey
DKWLFFXBYKTKRM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)OCCN(CC)CC)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
