S-b-G-5,5-G-b-S (A = CH2) (C44 H50 O16)

bmse010151 Data

Entry STAR file: bmse010151.str

NMR-STAR interactive viewer

Authors: Sally Ralph, John Ralph, Larry L. Landucci

From: NMR Database of Lignin and Cell Wall Model Compounds.

Natural Isotopic formula weight: 834.8582

This is of the category: Tetramers

Concentration: 88 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.34	4
C2	AcMe	20.34	4
C3	AcMe	20.80	4
C4	AcMe	20.80	4
C17	A	38.29	1
C18	A	38.29	1
C5	OMe	56.00	1
C6	OMe	56.00	1
C7	OMe	56.00	1
C8	OMe	56.00	1
C9	OMe	56.00	1
C10	OMe	56.00	1
C23	G	65.26	1
C24	G	65.26	1
C31	B	80.43	1
C32	B	80.43	1
C13	B2	105.31	1
C15	B2	105.31	1
C14	B6	105.31	1
C16	B6	105.31	1
C21	A2	113.43	1
C22	A2	113.43	1
C19	A6	128.48	1
C20	A6	128.48	1
C11	B1	123.92	1
C12	B1	123.92	1
C33	A5	131.10	1
C34	A5	131.10	1
C43	B4	136.00	1
C44	B4	136.00	1
C29	A1	136.19	1
C30	A1	136.19	1
C41	A4	136.19	1
C42	A4	136.19	1
C39	A3	151.02	1
C40	A3	151.02	1
C35	B3	153.17	1
C37	B3	153.17	1
C36	B5	153.17	1
C38	B5	153.17	1
C27	4AcC=O	168.68	1
C28	4AcC=O	168.68	1
C25	GAcC=O	170.82	1
C26	GAcC=O	170.82	1

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.32	4
C2	AcMe	20.32	4
C3	AcMe	20.68	4
C4	AcMe	20.68	4
C17	A	38.90	1
C18	A	38.90	1
C5	OMe	56.33	1
C6	OMe	56.33	1
C7	OMe	56.33	1
C8	OMe	56.33	1
C9	OMe	56.33	1
C10	OMe	56.33	1
C23	G	65.69	1
C24	G	65.69	1
C31	B	80.91	1
C32	B	80.91	1
C13	B2	106.27	1
C15	B2	106.27	1
C14	B6	106.27	1
C16	B6	106.27	1
C21	A2	114.11	1
C22	A2	114.11	1
C19	A6	124.07	1
C20	A6	124.07	1
C11	B1	124.57	1
C12	B1	124.57	1
C33	A5	131.92	1
C34	A5	131.92	1
C43	B4	137.04	1
C44	B4	137.04	1
C29	A1	137.04	1
C30	A1	137.04	1
C41	A4	137.04	1
C42	A4	137.04	1
C39	A3	152.12	1
C40	A3	152.12	1
C35	B3	154.64	1
C37	B3	154.64	1
C36	B5	154.64	1
C38	B5	154.64	1
C27	4AcC=O	168.80	1
C28	4AcC=O	168.80	1
C25	GAcC=O	170.80	1
C26	GAcC=O	170.80	1
H63	AcMe	1.93	4
H61	AcMe	1.93	4
H62	AcMe	1.93	4
H64	AcMe	1.93	4
H66	AcMe	1.93	4
H65	AcMe	1.93	4
H68	AcMe	1.99	4
H67	AcMe	1.99	4
H69	AcMe	1.99	4
H71	AcMe	1.99	4
H72	AcMe	1.99	4
H70	AcMe	1.99	4
H97	A	3.07	1
H98	A	3.07	1
H99	A	3.07	1
H100	A	3.07	1
H75	OMe	3.74	4
H74	OMe	3.74	4
H73	OMe	3.74	4
H78	OMe	3.74	4
H76	OMe	3.74	4
H77	OMe	3.74	4
H79	OMe	3.74	4
H80	OMe	3.74	4
H81	OMe	3.74	4
H82	OMe	3.74	4
H84	OMe	3.74	4
H83	OMe	3.74	4
H86	OMe	3.82	4
H85	OMe	3.82	4
H87	OMe	3.82	4
H89	OMe	3.82	4
H90	OMe	3.82	4
H88	OMe	3.82	4
H105	G	4.14	1
H106	G	4.14	1
H107	G	4.14	1
H108	G	4.14	1
H109	B	4.51	1
H110	B	4.51	1
H93	B2	6.62	1
H95	B2	6.62	1
H94	B6	6.62	1
H96	B6	6.62	1
H101	A6	6.76	1
H102	A6	6.76	1
H103	A2	7.09	1
H104	A2	7.09	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	19.88	4
C2	AcMe	19.88	4
C3	AcMe	20.35	4
C4	AcMe	20.35	4
C17	A	37.58	1
C18	A	37.58	1
C5	OMe	55.71	4
C6	OMe	55.71	4
C7	OMe	55.71	4
C8	OMe	55.71	4
C9	OMe	55.84	4
C10	OMe	55.84	4
C23	G	64.70	1
C24	G	64.70	1
C31	B	79.49	1
C32	B	79.49	1
C13	B2	105.42	1
C15	B2	105.42	1
C14	B6	105.42	1
C16	B6	105.42	1
C21	A2	113.29	1
C22	A2	113.29	1
C19	A6	122.66	1
C20	A6	122.66	1
C11	B1	123.70	1
C12	B1	123.70	1
C33	A5	130.30	1
C34	A5	130.30	1
C43	B4	135.36	1
C44	B4	135.36	1
C29	A1	135.42	1
C30	A1	135.42	1
C41	A4	135.84	1
C42	A4	135.84	1
C39	A3	150.67	1
C40	A3	150.67	1
C35	B3	153.17	1
C37	B3	153.17	1
C36	B5	153.17	1
C38	B5	153.17	1
C27	4AcC=O	167.98	1
C28	4AcC=O	167.98	1
C25	GAcC=O	170.02	1
C26	GAcC=O	170.02	1