3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 1 0 0 0 0 0999 V2000
-3.8850 -3.3418 0.1791 I 0 0 0 0 0 0 0 0 0 0 0 0
3.6938 -2.5877 -0.9063 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 0.4371 0.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 1.5033 -1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 -0.6527 0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8634 1.2814 -0.0245 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3422 0.6951 -0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3917 1.4650 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 0.6733 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 -0.6200 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 1.4627 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 -0.7134 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 1.4973 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1165 -1.0706 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5136 1.0348 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0188 -0.2698 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 -1.2763 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6290 0.9345 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7804 -0.4522 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 2.2312 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6549 0.6190 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 2.3838 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 -1.2239 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9585 2.4259 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 -1.3582 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2512 2.5789 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1637 1.6266 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 1.5762 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7811 -0.8697 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 18 2 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-3-(3-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
4.2 InChl
InChI=1S/C14H10ClIO3/c15-11-7-14(5-4-12(11)17)18-8-13(19-14)9-2-1-3-10(16)6-9/h1-7,13H,8H2
4.3 InChlKey
BXDYYRNLOHCNLY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2(O1)C=CC(=O)C(=C2)Cl)C3=CC(=CC=C3)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
