Name: 12R,13S-Dihydroxyfumitremorgin C
Rating: 5 (10 reviews)

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HIT ID:HIT212101247
Cas No:111427-99-7
常用名:12R,13S-Dihydroxyfumitremorgin C
常用名:12R,13S-Dihydroxyfumitremorgin C
IUPAC:(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione
IUPAC:(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione
InChI key:CPHRCQUGNAGVIB-FWJAZRMLSA-N

分子式:C22H25N3O5
分子量:411.458
氢键供体数 (HBD):3
氢键受体数 (HBA):5
LogP:1.1564714
SMILES:[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O |wU:8.9,10.11,1.0,wD:23.26,(4.71,1.61,;4.33,.12,;5.85,.38,;6.56,-.99,;5.48,-2.09,;4.1,-1.4,;2.67,-1.96,;2.44,-3.49,;1.46,-1.01,;1.23,-2.53,;.03,-1.57,;-.2,-3.09,;-1.18,-.61,;-.95,.91,;-2.33,1.6,;-3.41,.5,;-4.95,.57,;-5.77,-.73,;-7.31,-.66,;-8.14,-1.96,;-5.06,-2.09,;-3.52,-2.16,;-2.7,-.86,;.48,1.48,;.71,3,;-.49,3.96,;-.26,5.48,;-1.93,3.39,;1.69,.52,;3.12,1.08,;3.35,2.6,)|
SMILES:[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O |wU:8.9,10.11,1.0,wD:23.26,(4.71,1.61,;4.33,.12,;5.85,.38,;6.56,-.99,;5.48,-2.09,;4.1,-1.4,;2.67,-1.96,;2.44,-3.49,;1.46,-1.01,;1.23,-2.53,;.03,-1.57,;-.2,-3.09,;-1.18,-.61,;-.95,.91,;-2.33,1.6,;-3.41,.5,;-4.95,.57,;-5.77,-.73,;-7.31,-.66,;-8.14,-1.96,;-5.06,-2.09,;-3.52,-2.16,;-2.7,-.86,;.48,1.48,;.71,3,;-.49,3.96,;-.26,5.48,;-1.93,3.39,;1.69,.52,;3.12,1.08,;3.35,2.6,)|

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