HRID1518399

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：CN1CCN(c2ccc(OCCCc3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1

HCID46836866

未命名化合物

结构：CN1CCC(Nc2ccc(OCCCc3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)cc2)CC1

HCID59447558

未命名化合物

PRODUCTS

生成物

结构：CN1CCC(Nc2ccc(OCCCc3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1

HCID59447473

未命名化合物

PROCEDURE

实验过程

The title compound 104 was prepared in a similar manner to the synthesis of compound 94 by substituting compound 94G with compound 104B: 1H NMR (DMSO-d6): δ 12.84 (s, 1H), 9.40 (s, 1H), 8.04 (d, J=7.63 Hz, 1H), 7.79 (d, J=8.24 Hz, 1H), 7.60 (d, J=7.32 Hz, 1H), 7.55 (d, J=8.85 Hz, 1H), 7.34-7.49 (m, 4H), 6.96 (d, J=8.85 Hz, 1H), 6.60-6.79 (m, 1H), 4.92 (s, 2H), 3.81-3.88 (m, 4H), 2.97-3.00 (m, 4H), 2.74-2.80 (m, 4H), 2.10-2.13 (m, 2H), 1.87-1.92 (m, 4H) ESI (+)/MS: 677 (M+H)+.

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-33f4cbaca91d45b594db333958d7324e
来源数据集: uspto-grants-2012_07
DOI: 10.6084/m9.figshare.5104873.v1
专利: US08232273B2
来源说明: uspto-grants-2012_07

反应 SMILES

S1C2C=CC=CC=2N=C1NC(C1C=CC=C2C=1CN(C1N=C(C(O)=O)C(CCCOC3C=CC(N4CCN(C)CC4)=CC=3)=CC=1)CC2)=O.[S:49]1[C:53]2[CH:54]=[CH:55][CH:56]=[CH:57][C:52]=2[N:51]=[C:50]1[NH:58][C:59]([C:61]1[CH:62]=[CH:63][CH:64]=[C:65]2[C:70]=1[CH2:69][N:68]([C:71]1[N:76]=[C:75]([C:77]([O:79]C(C)(C)C)=[O:78])[C:74]([CH2:84][CH2:85][CH2:86][O:87][C:88]3[CH:93]=[CH:92][C:91]([NH:94][CH:95]4[CH2:100][CH2:99][N:98]([CH3:101])[CH2:97][CH2:96]4)=[CH:90][CH:89]=3)=[CH:73][CH:72]=1)[CH2:67][CH2:66]2)=[O:60]>>[S:49]1[C:53]2[CH:54]=[CH:55][CH:56]=[CH:57][C:52]=2[N:51]=[C:50]1[NH:58][C:59]([C:61]1[CH:62]=[CH:63][CH:64]=[C:65]2[C:70]=1[CH2:69][N:68]([C:71]1[N:76]=[C:75]([C:77]([OH:79])=[O:78])[C:74]([CH2:84][CH2:85][CH2:86][O:87][C:88]3[CH:89]=[CH:90][C:91]([NH:94][CH:95]4[CH2:100][CH2:99][N:98]([CH3:101])[CH2:97][CH2:96]4)=[CH:92][CH:93]=3)=[CH:73][CH:72]=1)[CH2:67][CH2:66]2)=[O:60]