CAS No.: 29748-10-5 — Loganetin (马钱苷元)

1. Primary Information

English name:	Loganetin
CAS No.:	29748-10-5
Molecular formula:	C₁₁H₁₆O₅
Molecular weight:	228.24 g/mol
SMILES:	CC1C(CC2C1C(OC=C2C(=O)OC)O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥96%	1600	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 33 0 1 0 0 0 0 0999 V2000 -0.4932 -2.2867 -0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 2.4722 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -2.3336 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 0.7743 0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -0.2712 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -0.2936 0.5188 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0128 0.3647 0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1041 0.3957 -0.6573 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6680 1.8530 -0.4850 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1853 1.7521 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -1.8224 0.4204 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0206 -0.4732 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 0.2018 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -1.6570 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.0044 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 1.3196 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -0.0269 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 0.4860 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 0.0191 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 2.4421 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 2.5479 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 1.8491 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -2.2433 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 0.4731 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 0.8171 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 -0.8421 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 -2.2564 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 3.3805 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -1.7308 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 1.9123 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 1.9730 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 0.5148 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

4.2 InChI

InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1

4.3 InChIKey

XWOHZIIPBYAMJX-KHBMLBSESA-N

4.4 Canonical SMILES

CC1C(CC2C1C(OC=C2C(=O)OC)O)O

4.5 Isomeric SMILES

C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)