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1-[2-Hydroxymethyl)-1,3,5,8-tetramethyl-6,7-bis(2-methoxycarbonylethyl)porphyrin-4-yl]-1-ethyl 1-[4-(hydroxymethyl)-1,3,5,8-tetramethyl-6,7-bis(2-methoxycarbonylethyl)porphrin-2-yl)-1-ethyl ether .beta.-isomer

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1-[2-Hydroxymethyl)-1,3,5,8-tetramethyl-6,7-bis(2-methoxycarbonylethyl)porphyrin-4-yl]-1-ethyl 1-[4-(hydroxymethyl)-1,3,5,8-tetramethyl-6,7-bis(2-methoxycarbonylethyl)porphrin-2-yl)-1-ethyl ether .beta.-isomer
SpectraBase Compound ID HsNjbEsjQYB
InChI InChI=1S/C70H78N8O11/c1-33-43(15-19-65(81)85-11)57-29-59-45(17-21-67(83)87-13)35(3)51(73-59)25-61-47(31-79)37(5)53(75-61)27-63-69(39(7)55(77-63)23-49(33)71-57)41(9)89-42(10)70-40(8)56-24-50-34(2)44(16-20-66(82)86-12)58(72-50)30-60-46(18-22-68(84)88-14)36(4)52(74-60)26-62-48(32-80)38(6)54(76-62)28-64(70)78-56/h23-30,41-42,73-74,77-80H,15-22,31-32H2,1-14H3/b49-23-,50-24-,51-25-,52-26-,53-27-,54-28-,55-23-,56-24-,57-29-,58-30-,59-29-,60-30-,61-25-,62-26-,63-27-,64-28-/t41-,42-/m1/s1
InChIKey WCMLDVHGBWNXOM-ZJLYCSCHSA-N
Mol Weight 1207.4 g/mol
Molecular Formula C70H78N8O11
Exact Mass 1206.579005 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KzuwsPe9QzZ
Name 1-[2-Hydroxymethyl)-1,3,5,8-tetramethyl-6,7-bis(2-methoxycarbonylethyl)porphyrin-4-yl]-1-ethyl 1-[4-(hydroxymethyl)-1,3,5,8-tetramethyl-6,7-bis(2-methoxycarbonylethyl)porphrin-2-yl)-1-ethyl ether .beta.-isomer
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1206.579005353 u
Formula C70H78N8O11
InChI InChI=1S/C70H78N8O11/c1-33-43(15-19-65(81)85-11)57-29-59-45(17-21-67(83)87-13)35(3)51(73-59)25-61-47(31-79)37(5)53(75-61)27-63-69(39(7)55(77-63)23-49(33)71-57)41(9)89-42(10)70-40(8)56-24-50-34(2)44(16-20-66(82)86-12)58(72-50)30-60-46(18-22-68(84)88-14)36(4)52(74-60)26-62-48(32-80)38(6)54(76-62)28-64(70)78-56/h23-30,41-42,73-74,77-80H,15-22,31-32H2,1-14H3/b49-23-,50-24-,51-25-,52-26-,53-27-,54-28-,55-23-,56-24-,57-29-,58-30-,59-29-,60-30-,61-25-,62-26-,63-27-,64-28-/t41-,42-/m1/s1
InChIKey WCMLDVHGBWNXOM-ZJLYCSCHSA-N
Molecular Weight 1207.439 g/mol
SMILES C12=C(C(C)=C(N2)C=C2N=C(C=C3NC(=CC4=NC(=C1)C(=C4CO)C)C(=C3CCC(=O)OC)C)C(=C2C)CCC(=O)OC)[C@](O[C@@](C1=C2NC(=C1C)C=C1N=C(C=C3C(CCC(=O)OC)=C(C(=CC4=NC(=C2)C(=C4CO)C)N3)C)C(=C1C)CCC(=O)OC)(C)[H])(C)[H]