CAS No.: 148244-82-0 — Secoisolariciresinol diglucoside (亚麻木酚素)

1. Primary Information

English name:	Secoisolariciresinol diglucoside
CAS No.:	148244-82-0
Molecular formula:	C₃₂H₄₆O₁₆
Molecular weight:	686.7 g/mol
SMILES:	COC1=C(C=CC(=C1)CC(COC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O
Structural class:
Other identifiers:	2,3-bis(3-methoxy-4-hydroxybenzyl)butane-1,4-diol 1,4-diglucoside BMHB-diGlc secoisolariciresinol diglucoside

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	480	Buy now	2-8℃	in stock	-
Kehua Intelligence	200mg	HPLC≥98%	2880	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 94 97 0 1 0 0 0 0 0999 V2000 -2.2404 1.5645 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -0.5711 -0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 3.7551 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 1.2764 -0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 2.4334 -1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 -1.6148 1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 4.8381 0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 -0.6890 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 6.8768 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8150 2.1880 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 5.5302 1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 3.9526 -1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -5.2328 2.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -2.1122 -3.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 -5.8983 3.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -4.8250 -3.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -0.3246 0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6310 -0.8663 -0.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9345 1.1735 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 0.0476 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -0.5950 1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -1.1246 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 2.9418 0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1675 0.2310 0.0314 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9913 3.1616 0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4002 -0.6730 0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3351 4.6433 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6806 0.1354 0.2528 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5453 5.5004 0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7339 1.3415 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0558 5.1511 0.8643 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4257 2.1337 -0.6260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3300 -2.0109 2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -2.1091 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 5.9099 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4099 3.2742 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -2.9841 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 -1.6570 -2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 -2.3449 2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 -3.4703 -2.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 -4.2912 2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 -2.5660 -2.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -3.6523 2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 -4.3794 -2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -4.6254 2.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -3.9272 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 -4.8093 2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1726 -0.7064 -3.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 -0.8517 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -1.8453 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.7750 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 1.3626 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 1.0107 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 0.2251 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -0.3437 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 0.0697 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -0.1790 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -1.5020 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 3.1856 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 0.6618 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 2.7515 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 -1.2517 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 4.9795 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 0.4491 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 5.3531 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 1.0031 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 5.3921 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 2.5652 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 5.6516 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 6.9923 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 2.8895 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 3.9879 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 2.7772 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -1.1206 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9115 4.5312 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7467 -0.9987 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 7.0208 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 2.5048 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -2.6650 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 -0.5872 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 -1.5962 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -3.8348 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 -3.8989 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -5.4372 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 6.0212 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 4.6706 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 -5.9428 3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -5.7181 -3.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -5.6855 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -4.0632 3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 -4.4686 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 -0.5243 -3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -0.1507 -3.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0655 -0.3479 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 24 1 0 0 0 0 4 32 1 0 0 0 0 5 25 1 0 0 0 0 5 73 1 0 0 0 0 6 26 1 0 0 0 0 6 74 1 0 0 0 0 7 27 1 0 0 0 0 7 75 1 0 0 0 0 8 28 1 0 0 0 0 8 76 1 0 0 0 0 9 29 1 0 0 0 0 9 77 1 0 0 0 0 10 30 1 0 0 0 0 10 78 1 0 0 0 0 11 35 1 0 0 0 0 11 85 1 0 0 0 0 12 36 1 0 0 0 0 12 86 1 0 0 0 0 13 41 1 0 0 0 0 13 47 1 0 0 0 0 14 42 1 0 0 0 0 14 48 1 0 0 0 0 15 45 1 0 0 0 0 15 87 1 0 0 0 0 16 46 1 0 0 0 0 16 88 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 33 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 34 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 31 35 1 0 0 0 0 31 67 1 0 0 0 0 32 36 1 0 0 0 0 32 68 1 0 0 0 0 33 37 2 0 0 0 0 33 39 1 0 0 0 0 34 38 2 0 0 0 0 34 40 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 41 1 0 0 0 0 37 79 1 0 0 0 0 38 42 1 0 0 0 0 38 80 1 0 0 0 0 39 43 2 0 0 0 0 39 81 1 0 0 0 0 40 44 2 0 0 0 0 40 82 1 0 0 0 0 41 45 2 0 0 0 0 42 46 2 0 0 0 0 43 45 1 0 0 0 0 43 83 1 0 0 0 0 44 46 1 0 0 0 0 44 84 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 48 92 1 0 0 0 0 48 93 1 0 0 0 0 48 94 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChI

InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1

4.3 InChIKey

SBVBJPHMDABKJV-PGCJWIIOSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)CC(COC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O

4.5 Isomeric SMILES

COC1=C(C=CC(=C1)C[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)