Data from: Structure and Absolute Configuration of Diterpenoids from Hymenaea stigonocarpa

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Chemical investigations of the ethanolic extracts from the flowers and leaves of Hymenaea stigonocarpa Mart. ex Hayne afforded one new ent-halimane diterpenoid, 18-hydroxy-ent-halima-1(10),13-(E)-dien-15-oic acid (1), together with five known compounds (2-6). The structural elucidation was performed by means of NMR (COSY, HSQC, HMBC, and NOESY) and MS analyses. Complete H-1 and C-13 NMR data assignments are also reported for labd-13-en-8 beta-ol-15-oic (2) and labd-7,13-dien-15-oic (3) acids. The absolute configurations of 1 and 2 were established by comparison of experimental and calculated Raman optical activity spectra.

本随附文件为关联文章提供补充数据。对孪叶豆属植物Hymenaea stigonocarpa Mart. ex Hayne的花与叶的乙醇提取物开展化学研究，分离得到1个新的对映-半日花烷型二萜类化合物：18-羟基-对映-半日花-1(10),13-(E)-二烯-15-羧酸（1），同时获得5个已知化合物（2~6）。结构解析通过核磁共振波谱（Nuclear Magnetic Resonance, NMR）（涵盖相关光谱COSY、异核单量子相干谱HSQC、异核多键相关谱HMBC及核Overhauser效应光谱NOESY）与质谱（Mass Spectrometry, MS）分析完成。本文还报道了劳丹-13-烯-8β-醇-15-羧酸（2）与劳丹-7,13-二烯-15-羧酸（3）完整的氢谱（¹H NMR）与碳谱（¹³C NMR）数据归属结果。通过对比实验测得与理论计算得到的拉曼光学活性（Raman Optical Activity, ROA）光谱，确定了化合物1与2的绝对构型。