3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-0.2487 -2.2562 -2.8504 I 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 3.2664 -1.0648 I 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 -1.8968 -0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 1.5944 -1.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3203 1.1599 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 1.9738 0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 1.4135 1.6424 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 -0.5018 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 0.9852 0.8519 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2590 -0.8765 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9684 -1.2889 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -0.8019 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -1.5655 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6576 -1.6358 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0369 -1.1487 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2152 1.2475 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 -0.9182 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 0.3590 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 -1.2405 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3280 1.3457 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 -0.2539 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 1.0393 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8374 -0.7659 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3775 -1.1333 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1254 1.6033 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7593 -1.3457 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 -0.4785 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8017 -1.0987 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9141 1.2655 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9213 0.8402 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 0.5968 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9637 -2.2465 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6845 -0.5087 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3087 1.7535 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2533 1.5661 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 34 1 0 0 0 0
5 16 2 0 0 0 0
6 22 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 28 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid
4.2 InChl
InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)
4.3 InChlKey
CPCJBZABTUOGNM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)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
