3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-1.6713 0.0814 3.2075 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 3.6664 -1.5415 I 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 3.5761 0.3709 I 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 -1.0748 -2.3164 I 0 0 0 0 0 0 0 0 0 0 0 0
7.8773 -1.8234 -1.6137 I 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 -2.0176 3.0088 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 2.4635 1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 0.9606 -1.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 -2.5267 -0.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 -3.7618 0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5245 -2.6122 1.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0511 -2.5757 -1.1901 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0903 -0.6537 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8188 -1.8233 -0.9666 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8586 0.1776 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 1.2703 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0225 -0.1479 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 1.7119 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 0.6193 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4213 2.0374 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8075 -2.8045 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2949 2.0872 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 1.3299 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8724 2.8186 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 0.9770 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 2.4400 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9137 0.5985 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 0.0677 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 -0.4207 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2632 -0.3441 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 -1.2441 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 -1.3207 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7147 -1.7324 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4836 -1.0266 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8757 -0.0039 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4538 -1.4591 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 1.5131 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 -0.9995 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8915 -3.2938 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7654 -1.9572 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 3.6809 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 0.3767 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7646 -0.1307 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5384 0.0478 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 -3.1708 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3088 -2.7819 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 26 1 0 0 0 0
4 27 1 0 0 0 0
5 31 1 0 0 0 0
6 32 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 28 1 0 0 0 0
9 21 1 0 0 0 0
9 45 1 0 0 0 0
10 21 2 0 0 0 0
11 33 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 21 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 43 1 0 0 0 0
30 31 2 0 0 0 0
30 44 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenoxy]-3,5-diiodophenyl]propanoic acid
4.2 InChl
InChI=1S/C21H13I6NO5/c22-11-4-9(5-12(23)18(11)29)32-20-15(26)6-10(7-16(20)27)33-19-13(24)1-8(2-14(19)25)3-17(28)21(30)31/h1-2,4-7,17,29H,3,28H2,(H,30,31)/t17-/m0/s1
4.3 InChlKey
DBVHFBLWQRLBJN-KRWDZBQOSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3=CC(=C(C(=C3)I)O)I)I)I)CC(C(=O)O)N
4.5 lsomeric SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3=CC(=C(C(=C3)I)O)I)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
