Name: Lyngbyatoxin A
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212039139
Cas No:70497-14-2
常用名:Lyngbyatoxin A
IUPAC:(10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4,6,8(15)-tetraen-11-one
IUPAC:(10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4,6,8(15)-tetraen-11-one
InChI key:KISDGNGREAJPQR-OICBGKIFSA-N

分子式:C27H39N3O2
分子量:437.628
氢键供体数 (HBD):3
氢键受体数 (HBA):3
LogP:5.2859325
SMILES:CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)[C@](C)(CCC=C(C)C)C=C |wU:3.2,wD:22.25,15.15,(1.78,5.71,;.46,4.95,;-.86,5.71,;.46,3.44,;-.87,2.68,;-2.2,3.45,;-.87,1.15,;-2.2,.38,;-2.2,-1.16,;-.87,-1.93,;.46,-1.16,;1.79,-1.93,;3.12,-1.16,;3.12,.38,;4.41,1.15,;4.41,2.68,;5.74,3.45,;7.15,2.82,;3.1,3.43,;1.78,2.68,;1.78,1.13,;.46,.38,;-.87,-3.47,;-.87,-5.02,;-2.2,-4.25,;-3.54,-3.47,;-4.88,-4.25,;-6.22,-3.48,;-7.56,-4.25,;-6.22,-1.93,;.46,-4.25,;1.95,-3.85,)|
SMILES:CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)[C@](C)(CCC=C(C)C)C=C |wU:3.2,wD:22.25,15.15,(1.78,5.71,;.46,4.95,;-.86,5.71,;.46,3.44,;-.87,2.68,;-2.2,3.45,;-.87,1.15,;-2.2,.38,;-2.2,-1.16,;-.87,-1.93,;.46,-1.16,;1.79,-1.93,;3.12,-1.16,;3.12,.38,;4.41,1.15,;4.41,2.68,;5.74,3.45,;7.15,2.82,;3.1,3.43,;1.78,2.68,;1.78,1.13,;.46,.38,;-.87,-3.47,;-.87,-5.02,;-2.2,-4.25,;-3.54,-3.47,;-4.88,-4.25,;-6.22,-3.48,;-7.56,-4.25,;-6.22,-1.93,;.46,-4.25,;1.95,-3.85,)|

Lyngbyatoxin A is an indole alkaloid from blue-green alga Lyngbya majuscula Gomont; responsible for dermatitis known as "swimmers' itch" in Hawaii.

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