3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-1.3145 2.0545 2.8978 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 1.8873 -3.1311 I 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 -2.7664 0.3942 I 0 0 0 0 0 0 0 0 0 0 0 0
5.4355 1.9767 0.8545 I 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 -1.6067 -0.5459 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 2.3983 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6660 -2.0662 1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 -1.0705 0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9156 -2.0570 1.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 -2.6936 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 -2.3159 -1.4228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9548 -0.4930 -1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1498 -1.9275 -1.3342 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 0.1497 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 0.7503 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9947 -1.3838 -0.6647 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8285 0.9876 -1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1975 1.0537 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 1.8536 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 1.6091 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 1.5429 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 -1.8624 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 1.5291 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4584 2.0427 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 0.1652 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 -0.2116 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 -0.7119 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 1.1657 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 0.5014 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 0.5590 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 -1.7751 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1898 0.7380 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8465 0.8642 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0915 -2.9448 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1708 -1.6193 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 3.1194 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 -0.2728 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6673 -2.3734 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7191 -2.3982 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 27 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
5 12 2 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 26 1 0 0 0 0
9 22 2 0 0 0 0
10 39 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 22 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 36 1 0 0 0 0
25 27 2 0 0 0 0
25 37 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)-3,5-diiodophenyl]propanoic acid
4.2 InChl
InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/t12-/m0/s1
4.3 InChlKey
QYXIJUZWSSQICT-LBPRGKRZSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I)I)CC(C(=O)O)N
4.5 lsomeric SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I)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
