HRID2173738

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID6057

L-Tyrosine

C9H11NO3

HCID8857

Ethyl acetate

C4H8O2

结构：CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O

HCID2826718

Caspofungin

C52H88N10O15

2 次

PRODUCTS

生成物

结构：CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O

HCID6850808

未命名化合物

AUXILIARIES

试剂、催化剂与溶剂

溶剂HCID176

Acetic Acid

C2H4O2

溶剂HCID123113

Methan(~2~H)ol

CH4O

PROCEDURE

实验过程

By means of NMR the contents of caspofungin, ethanol, ethyl acetate and acetic acid were determined in the crystals obtained above as follows. Approximately 15 mg of sample and standard (DMB) were accurately weighed in a suitable vial. The samples were dissolved in MeOD by vortexing. The samples were measured at 600 MHz using a delay of 30 s at 300K. The spectra that were used for the calculation of the impurities in the aromatic region were measured using a delay of 5 s and 256 scans to enhance the signal to noise ratio. The analysis was carried out in duplo. Caspofungin was quantified using the tyrosine signal at 7.15 ppm. See Table 5 for results.

WORKUP

后处理

customobtained above
customfor results

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e39fd8ca65ae4faeabc33b9378de8bba
来源数据集: uspto-grants-2015_06
DOI: 10.6084/m9.figshare.5104873.v1
专利: US09056897B2
来源说明: uspto-grants-2015_06

反应 SMILES

[CH3:1][CH2:2][CH:3]([CH2:5][CH:6]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][C:16]([NH:18][C@@H:19]1[C:50](=[O:51])[NH:49][C@@H:48]([C@H:52]([OH:54])[CH3:53])[C:46](=[O:47])[N:45]2[C@@H:41]([CH2:42][C@@H:43]([OH:55])[CH2:44]2)[C:39](=[O:40])[NH:38][C@@H:37]([C@H:56]([OH:66])[C@@H:57]([OH:65])[C:58]2[CH:59]=[CH:60][C:61]([OH:64])=[CH:62][CH:63]=2)[C:35](=[O:36])[NH:34][C@@H:33]([C@H:67]([OH:71])[CH2:68][CH2:69][NH2:70])[C:31](=[O:32])[N:30]2[C@@H:26]([C@@H:27]([OH:72])[CH2:28][CH2:29]2)[C:24](=[O:25])[NH:23][C@H:22]([NH:73][CH2:74][CH2:75][NH2:76])[C@H:21]([OH:77])[CH2:20]1)=[O:17])[CH3:7])[CH3:4].C(O)C.[C:81]([O:84]CC)(=[O:83])[CH3:82].N[C@H:88]([C:97]([OH:99])=[O:98])CC1C=CC(O)=CC=1>CO[2H].C(O)(=O)C>[CH3:1][CH2:2][CH:3]([CH2:5][CH:6]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][C:16]([NH:18][C@@H:19]1[C:50](=[O:51])[NH:49][C@@H:48]([C@H:52]([OH:54])[CH3:53])[C:46](=[O:47])[N:45]2[C@@H:41]([CH2:42][C@@H:43]([OH:55])[CH2:44]2)[C:39](=[O:40])[NH:38][C@@H:37]([C@H:56]([OH:66])[C@@H:57]([OH:65])[C:58]2[CH:59]=[CH:60][C:61]([OH:64])=[CH:62][CH:63]=2)[C:35](=[O:36])[NH:34][C@@H:33]([C@H:67]([OH:71])[CH2:68][CH2:69][NH2:70])[C:31](=[O:32])[N:30]2[C@@H:26]([C@@H:27]([OH:72])[CH2:28][CH2:29]2)[C:24](=[O:25])[NH:23][C@H:22]([NH:73][CH2:74][CH2:75][NH2:76])[C@H:21]([OH:77])[CH2:20]1)=[O:17])[CH3:7])[CH3:4].[CH3:82][C:81]([OH:84])=[O:83].[CH3:88][C:97]([OH:99])=[O:98]