S-a-S-b-S (C33 H40 O12)

Name: S-a-S-b-S
Published: 2010-02-08

S-a-S-b-S bmse010176 - Data

bmse010176 Data

Entry STAR file: bmse010176.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: 628.6635

This is of the category: Trimers

Concentration: 6 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	A4AcMe	20.56	1
C3	GAcMe	20.87	1
C1	BA	21.76	1
C2	CA	21.82	1
C5	BOMe	55.87	1
C6	BOMe	55.87	1
C9	AOMe	55.96	1
C10	AOMe	55.96	1
C7	COMe	56.12	1
C8	COMe	56.12	1
C17	G	64.44	1
C29	B	81.52	1
C30	A	81.89	1
C15	A2	105.52	1
C16	A6	105.52	1
C11	B2	105.81	1
C12	B6	105.81	1
C13	C2	106.22	1
C14	C6	106.22	1
C31	A4	128.10	1
C19	C1	133.01	1
C18	B1	133.48	1
C33	C4	133.48	1
C32	B4	133.62	1
C22	A1	138.02	1
C27	A3	150.94	1
C28	A5	150.94	1
C25	C3	152.47	1
C26	C5	152.47	1
C23	B3	152.87	1
C24	B5	152.87	1
C21	A4AcC=O	168.75	1
C20	GAcC=O	168.75	1
H54	GAcMe	1.95	1
H53	GAcMe	1.95	1
H52	GAcMe	1.95	1
H55	A4AcMe	2.30	1
H56	A4AcMe	2.30	1
H57	A4AcMe	2.30	1
H46	CA	2.24	1
H47	CA	2.24	1
H48	CA	2.24	1
H49	BA	2.23	1
H50	BA	2.23	1
H51	BA	2.23	1
H58	BOMe	3.58	1
H59	BOMe	3.58	1
H60	BOMe	3.58	1
H62	BOMe	3.58	1
H63	BOMe	3.58	1
H61	BOMe	3.58	1
H70	AOMe	3.67	4
H71	AOMe	3.67	4
H72	AOMe	3.67	4
H74	AOMe	3.67	4
H75	AOMe	3.67	4
H73	AOMe	3.67	4
H64	COMe	3.71	4
H66	COMe	3.71	4
H65	COMe	3.71	4
H68	COMe	3.71	4
H69	COMe	3.71	4
H67	COMe	3.71	4
H82	G1	4.64	1
H83	G2	4.72	1
H84	B	4.72	1
H85	A	5.60	1
H78	C2	6.26	1
H79	C6	6.26	1
H76	B2	6.25	1
H77	B6	6.25	1
H80	A2	6.76	1
H81	A6	6.76	1

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	A4AcMe	20.27	1
C3	GAcMe	20.69	1
C1	BA	21.61	1
C2	CA	21.68	1
C5	BOMe	56.27	1
C6	BOMe	56.27	1
C9	AOMe	56.35	1
C10	AOMe	56.35	1
C7	COMe	56.39	1
C8	COMe	56.39	1
C17	G	64.64	1
C29	B	82.68	1
C30	A	83.16	1
C15	A2	105.94	1
C16	A6	105.94	1
C11	B2	107.01	1
C12	B6	107.01	1
C13	C2	107.26	1
C14	C6	107.26	1
C31	A4	129.11	1
C19	C1	133.61	1
C18	B1	133.87	1
C33	C4	134.38	1
C32	B4	135.03	1
C22	A1	138.47	1
C27	A3	152.21	1
C28	A5	152.21	1
C25	C3	153.62	1
C26	C5	153.62	1
C23	B3	153.87	1
C24	B5	153.87	1
C21	A4AcC=O	168.52	1
C20	GAcC=O	170.78	1
H54	GAcMe	1.83	1
H53	GAcMe	1.83	1
H52	GAcMe	1.83	1
H55	A4AcMe	2.17	1
H56	A4AcMe	2.17	1
H57	A4AcMe	2.17	1
H46	CA	2.18	1
H47	CA	2.18	1
H48	CA	2.18	1
H49	BA	2.22	1
H50	BA	2.22	1
H51	BA	2.22	1
H58	BOMe	3.69	1
H59	BOMe	3.69	1
H60	BOMe	3.69	1
H62	BOMe	3.69	1
H63	BOMe	3.69	1
H61	BOMe	3.69	1
H70	AOMe	3.73	4
H71	AOMe	3.73	4
H72	AOMe	3.73	4
H74	AOMe	3.73	4
H75	AOMe	3.73	4
H73	AOMe	3.73	4
H64	COMe	3.74	4
H66	COMe	3.74	4
H65	COMe	3.74	4
H68	COMe	3.74	4
H69	COMe	3.74	4
H67	COMe	3.74	4
H82	G1	4.53	1
H83	G2	4.63	1
H84	B	4.73	1
H85	A	5.72	1
H78	C2	6.37	1
H79	C6	6.37	1
H76	B2	6.40	1
H77	B6	6.40	1
H80	A2	6.81	1
H81	A6	6.81	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	A4AcMe	20.05	1
C3	GAcMe	20.30	1
C1	BA	21.18	1
C2	CA	21.25	1
C5	BOMe	55.46	1
C6	BOMe	55.46	1
C9	AOMe	55.62	1
C10	AOMe	55.62	1
C7	COMe	55.67	1
C8	COMe	55.67	1
C17	G	62.98	1
C29	B	80.92	1
C30	A	81.36	1
C15	A2	104.49	1
C16	A6	104.49	1
C11	B2	105.74	1
C12	B6	105.74	1
C13	C2	106.08	1
C14	C6	106.08	1
C31	A4	127.23	1
C19	C1	132.21	1
C18	B1	132.47	1
C33	C4	132.72	1
C32	B4	132.75	1
C22	A1	136.90	1
C27	A3	150.59	1
C28	A5	150.59	1
C25	C3	151.95	1
C26	C5	151.95	1
C23	B3	152.22	1
C24	B5	152.22	1
C21	A4AcC=O	167.91	1
C20	GAcC=O	167.91	1