3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
0.2148 -0.6751 -3.2696 I 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 -2.6521 2.4817 I 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -1.8983 -0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9071 2.3222 -0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 2.1245 -0.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2207 2.0424 0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4393 0.8774 1.5108 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -0.6623 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1383 0.7713 0.8542 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4756 -0.9936 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -1.5332 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 -0.7502 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -1.5989 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 -1.0548 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -1.8381 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 1.7873 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -0.9101 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 0.3215 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 -1.1751 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 1.0692 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 1.3188 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7195 -0.1779 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 3.2848 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5033 -0.8339 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 -1.3884 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 1.0579 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -1.7114 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -0.3284 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4714 0.2438 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1737 0.5623 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 0.5871 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -2.1453 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5528 2.2631 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7747 -0.3784 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 2.9862 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 3.1782 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0675 3.7683 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 3.9477 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 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 35 1 0 0 0 0
5 16 2 0 0 0 0
6 20 1 0 0 0 0
6 23 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 24 1 0 0 0 0
8 25 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]propanoic acid
4.2 InChl
InChI=1S/C16H15I2NO4/c1-22-10-2-4-11(5-3-10)23-15-12(17)6-9(7-13(15)18)8-14(19)16(20)21/h2-7,14H,8,19H2,1H3,(H,20,21)/t14-/m0/s1
4.3 InChlKey
UBTILXPOSFIMMG-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
4.5 lsomeric SMILES
COC1=CC=C(C=C1)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I
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
