Name: Vat Brown 1
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT218778721
Cas No:2475-33-4
常用名:Vat Brown 1
别名:还原棕 1
IUPAC:17,30-diazaundecacyclo[27.15.0.0^{2,18}.0^{3,16}.0^{6,15}.0^{8,13}.0^{19,28}.0^{21,26}.0^{31,44}.0^{32,41}.0^{34,39}]tetratetraconta-1(29),2(18),3(16),4,6(15),8,10,12,19(28),21,23,25,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone
IUPAC:17,30-diazaundecacyclo[27.15.0.0^{2,18}.0^{3,16}.0^{6,15}.0^{8,13}.0^{19,28}.0^{21,26}.0^{31,44}.0^{32,41}.0^{34,39}]tetratetraconta-1(29),2(18),3(16),4,6(15),8,10,12,19(28),21,23,25,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone
InChI key:DCYIADGZPJOOFN-UHFFFAOYSA-N

分子式:C42H18N2O6
分子量:646.614
氢键供体数 (HBD):2
氢键受体数 (HBA):6
LogP:4.71
SMILES:O=c1c2ccccc2c(=O)c2c3[nH]c4c(c3ccc12)c1c2ccc3c(c2[nH]c1c1c4c(=O)c2ccccc2c1=O)c(=O)c1ccccc1c3=O
SMILES:O=c1c2ccccc2c(=O)c2c3[nH]c4c(c3ccc12)c1c2ccc3c(c2[nH]c1c1c4c(=O)c2ccccc2c1=O)c(=O)c1ccccc1c3=O

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