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
0.0834 -0.8188 -3.2250 I 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -2.4960 2.6239 I 0 0 0 0 0 0 0 0 0 0 0 0
1.8822 3.3334 1.0024 I 0 0 0 0 0 0 0 0 0 0 0 0
6.1975 -0.2468 -0.3671 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 -1.8529 -0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 2.0983 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6780 2.0419 -1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 2.3024 0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8759 0.8279 0.9122 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -0.8107 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4382 0.6356 0.7364 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6841 -1.0885 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9119 -1.5479 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 -0.8856 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 -1.6013 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 -1.1420 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 -1.8042 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9893 1.6447 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 -0.8134 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 0.4353 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 -1.0136 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 1.4838 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 0.0350 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0291 1.2836 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 -1.0374 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5566 -1.5141 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 0.8623 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3802 -1.7005 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 -0.5308 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2270 0.1696 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0541 1.7583 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 0.6401 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9803 -1.9911 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4508 2.7576 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 3.0914 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 18 2 0 0 0 0
8 24 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 18 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[4-(3-chloro-4-hydroxy-5-iodophenoxy)-3,5-diiodophenyl]propanoic acid
4.2 InChl
InChI=1S/C15H11ClI3NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
4.3 InChlKey
MQUDMFHNJQNOJT-LBPRGKRZSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)Cl)I)CC(C(=O)O)N
4.5 lsomeric SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)Cl)I)C[C@@H](C(=O)O)N
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
