3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
2.9347 2.4116 2.5750 I 0 0 0 0 0 0 0 0 0 0 0 0
2.5693 0.3198 -3.1461 I 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 -1.6696 -0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 2.1316 0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8197 1.4350 -0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8673 -0.5625 0.1493 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7820 0.5863 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7526 -0.3556 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4705 -0.1964 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 1.0764 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9864 -1.4992 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 -2.3685 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7993 2.0198 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7968 1.0606 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7879 -2.0392 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 1.1606 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 -3.7535 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7163 2.4555 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -3.4291 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -4.2687 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3104 0.7922 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 1.6212 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4622 1.3452 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8413 1.7136 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 0.8845 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 0.2868 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0515 0.5799 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2848 -0.2741 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1406 -1.4643 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3943 0.1034 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3109 1.4501 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 1.5826 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1656 0.2080 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3447 2.9050 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3951 1.5218 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 -1.4161 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7848 -4.3981 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1554 2.9833 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4906 3.1304 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2114 1.5932 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 -3.8592 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 -5.3430 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 0.4390 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 1.9027 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 -0.5808 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 0.0409 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3282 1.4667 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 0.8378 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6081 -1.3762 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5738 0.5847 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4971 -0.0222 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2017 -1.2279 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9125 -2.3407 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9798 -1.7319 1.4234 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 28 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
7 31 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 32 1 0 0 0 0
10 33 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 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 36 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 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 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 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 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
4. 国际命名与标识
4.1 IUPAC Name
(2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3,5-diiodophenyl]methanone
4.2 InChl
InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3
4.3 InChlKey
VXOKDLACQICQFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCNCC)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
