S-b-S-r-S (C33 H40 O13)

S-b-S-r-S bmse010125 - Data

bmse010125 Data

Entry STAR file: bmse010125.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: 644.6629

This is of the category: Trimers

Concentration: 20 mg/ml (Source: Susana Luque)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C20	BB	54.43	1
C19	CB	54.57	1
C1	OMe	56.34	4
C2	OMe	56.34	4
C3	OMe	56.45	4
C4	OMe	56.45	4
C5	OMe	56.49	4
C6	OMe	56.49	4
C13	G	60.65	1
C14	CG	71.80	1
C15	BG	72.17	1
C28	A	72.77	1
C32	BA	86.01	1
C31	CA	86.01	1
C27	B	87.24	1
C11	B2	102.69	1
C12	B6	102.69	1
C9	C2	102.84	1
C10	C6	102.84	1
C7	A2	102.94	1
C8	A6	102.94	1
C16	A1	130.46	1
C17	C1	132.00	1
C18	B1	134.05	1
C29	A4	134.51	1
C33	C4	134.51	1
C30	B4	137.91	1
C21	A3	147.15	1
C22	A5	147.15	1
C23	C3	147.29	1
C24	C5	147.29	1
C25	B3	153.55	1
C26	B5	153.55	1

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C20	BB	55.27	1
C19	CB	55.42	1
C1	OMe	56.63	1
C2	OMe	56.63	1
C3	OMe	56.63	1
C4	OMe	56.63	1
C5	OMe	56.63	1
C6	OMe	56.63	1
C13	G	61.03	1
C14	CG	72.40	1
C15	BG	72.61	1
C28	A	73.63	1
C32	BA	86.61	1
C31	CA	86.73	1
C27	B	87.87	1
C11	B2	104.10	1
C12	B6	104.10	1
C9	C2	104.51	1
C10	C6	104.51	1
C7	A2	104.91	1
C8	A6	104.91	1
C16	A1	132.73	1
C17	C1	133.13	1
C18	B1	135.86	1
C29	A4	135.86	1
C33	C4	136.23	1
C30	B4	139.07	1
C21	A3	148.38	1
C22	A5	148.38	1
C23	C3	148.68	1
C24	C5	148.68	1
C25	B3	154.16	1
C26	B5	154.16	1
H78	BB	3.12	1
H77	CB	3.12	1
H47	OMe	3.80	4
H48	OMe	3.80	4
H49	OMe	3.80	4
H51	OMe	3.80	4
H50	OMe	3.80	4
H52	OMe	3.80	4
H53	OMe	3.82	4
H54	OMe	3.82	4
H55	OMe	3.82	4
H56	OMe	3.82	4
H57	OMe	3.82	4
H58	OMe	3.82	4
H61	OMe	3.88	4
H59	OMe	3.88	4
H60	OMe	3.88	4
H63	OMe	3.88	4
H64	OMe	3.88	4
H62	OMe	3.88	4
H82	BA	4.68	1
H81	CA	4.74	1
H80	A	4.99	1
H69	B2	6.69	1
H70	B6	6.69	1
H67	C2	6.71	1
H68	C6	6.71	1
H65	A2	6.78	1
H66	A6	6.78	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C20	BB	53.59	1
C19	CB	53.73	1
C1	OMe	55.88	4
C2	OMe	55.88	4
C3	OMe	56.01	4
C4	OMe	56.01	4
C5	OMe	56.01	4
C6	OMe	56.01	4
C13	G	59.90	1
C14	CG	71.10	1
C15	BG	71.26	1
C28	A	72.38	1
C32	BA	85.10	1
C31	CA	85.30	1
C27	B	86.20	1
C11	B2	103.28	1
C12	B6	103.28	1
C9	C2	103.65	1
C10	C6	103.65	1
C7	A2	104.29	1
C8	A6	104.29	1
C16	A1	131.36	1
C17	C1	132.42	1
C18	B1	134.42	1
C29	A4	134.86	1
C33	C4	134.86	1
C30	B4	136.79	1
C21	A3	147.40	1
C22	A5	147.40	1
C23	C3	147.88	1
C24	C5	147.88	1
C25	B3	152.55	1
C26	B5	152.55	1