1. Primary Information
| English name: | Reverse T3-13C6 hydrochloride |
| CAS No.: | 1217676-14-6 |
| Molecular formula: | C15H13ClI3NO4 |
| Molecular weight: | 693.39 g/mol |
| SMILES: | C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I.Cl |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1ml | 100ug/ml | 5760 | -20°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3-iodophenyl]propanoic acid;hydrochloride
4.2 InChI
InChI=1S/C15H12I3NO4.ClH/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8;/h1-3,5-6,12,20H,4,19H2,(H,21,22);1H/t12-;/m0./s1/i5+1,6+1,8+1,10+1,11+1,14+1;
4.3 InChIKey
YCBXNJGXKMWFLL-UKPPHBCASA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I.Cl
4.5 Isomeric SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O[13C]2=[13CH][13C](=[13C]([13C](=[13CH]2)I)O)I.Cl
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
