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
0.5383 2.4847 -2.6301 I 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 0.8185 3.2223 I 0 0 0 0 0 0 0 0 0 0 0 0
6.5374 0.3064 0.4035 I 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 -3.3414 -1.0052 I 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 1.8465 0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -2.0505 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6902 -2.0469 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8786 -2.3271 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8963 -0.8146 -0.9004 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 0.8151 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 -0.6310 -0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6968 1.0904 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 0.8871 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 1.5474 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 1.5980 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 1.8012 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7486 1.1409 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0069 -1.6467 0.3055 C 1 0 0 0 0 0 0 0 0 0 0 0
2.2341 0.8047 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7506 -0.4430 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6054 1.0014 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4931 -0.0498 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 -1.4940 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0095 -1.2975 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 1.0434 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5700 1.5194 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -0.8585 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7190 0.5342 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 1.6997 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0817 -1.7436 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2469 -0.1537 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 -0.6451 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9634 1.9812 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 -2.6911 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7832 -2.0081 -0.3161 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 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 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
M ISO 1 18 13
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl](113C)propanoic acid
4.2 InChl
InChI=1S/C15H11I4NO4/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/i15+1
4.3 InChlKey
XUIIKFGFIJCVMT-XXOGGYJESA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
4.5 lsomeric SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H]([13C](=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
