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
0.3060 -0.8139 -3.2485 I 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 -2.5279 2.5853 I 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 3.3004 0.9771 I 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 -1.8753 -0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4429 2.1115 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 2.0795 -1.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2280 2.2210 0.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5893 0.8647 0.9670 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8925 -0.7863 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 -1.0766 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 0.6601 0.7733 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6449 -1.5490 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 -0.8721 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 -1.6124 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 -1.1401 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2906 -1.8168 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 1.6708 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 -0.8452 -0.2624 C 1 0 0 0 0 0 0 0 0 0 0 0
2.0420 0.4062 0.1448 C 1 0 0 0 0 0 0 0 0 0 0 0
3.8708 -1.0577 -0.4468 C 1 0 0 0 0 0 0 0 0 0 0 0
2.9457 1.4450 0.3680 C 1 0 0 0 0 0 0 0 0 0 0 0
4.7744 -0.0187 -0.2238 C 1 0 0 0 0 0 0 0 0 0 0 0
4.3119 1.2327 0.1837 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.2904 -1.4901 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4341 -1.0029 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 0.8769 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1033 -1.7026 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -0.5071 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7544 1.7946 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9384 0.2058 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9898 0.6205 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2360 -2.0305 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8356 -0.2004 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 2.7719 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1194 1.8765 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 17 2 0 0 0 0
7 23 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 33 1 0 0 0 0
M ISO 6 18 13 19 13 20 13 21 13 22 13 23 13
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[4-(4-hydroxy-3-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3,5-diiodophenyl]propanoic acid
4.2 InChl
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1/i1+1,2+1,6+1,8+1,9+1,13+1
4.3 InChlKey
AUYYCJSJGJYCDS-DGAVPSMWSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O
4.5 lsomeric SMILES
C1=C(C=C(C(=C1I)O[13C]2=[13CH][13C](=[13C]([13CH]=[13CH]2)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
