CAS No.: 36455-72-8 — alpha-Zearalenol (α-玉米赤霉烯醇)

1. Primary Information

English name:	alpha-Zearalenol
CAS No.:	36455-72-8
Molecular formula:	C₁₈H₂₄O₅
Molecular weight:	320.4 g/mol
SMILES:	CC1CCCC(CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1)O
Structural class:
Other identifiers:	(-)-beta-zearalenol (3R,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one 1H-2-benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-, (3S,7R,11E)- 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one alpha-zearalenol

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	10.0ug/ml	2960	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 47 48 0 1 0 0 0 0 0999 V2000 5.1327 -1.1790 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 1.7265 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 1.9343 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 1.9990 -1.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 -2.2105 0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 0.7792 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -0.6344 -0.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6634 1.5858 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -1.5813 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 2.0889 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 -2.9419 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 2.7530 0.6901 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7125 -2.8858 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 3.5561 1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -2.3930 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 0.4318 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -0.8296 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 1.4388 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -1.2709 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 0.7844 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -1.7043 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 -1.3442 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 -0.1028 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 0.7017 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 1.3303 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 -0.5842 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 2.4569 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 0.9933 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -1.7745 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -1.1227 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 1.2565 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 2.8064 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -3.4065 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -3.6050 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 3.4268 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -2.2838 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -3.8995 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 2.9146 2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 4.3660 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 3.9910 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 -1.1883 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -3.0110 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -0.6501 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -2.6803 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 0.1753 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 2.5545 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -3.0221 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 41 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 46 1 0 0 0 0 5 22 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4S,8R,12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one

4.2 InChI

InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

4.3 InChIKey

FPQFYIAXQDXNOR-QDKLYSGJSA-N

4.4 Canonical SMILES

CC1CCCC(CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1)O

4.5 Isomeric SMILES

C[C@H]1CCC[C@@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)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)