CAS No.: 116122-36-2 — Scutellarin (野黄芩苷)

1. Primary Information

English name:	Scutellarin
CAS No.:	116122-36-2
Molecular formula:	C₂₁H₁₈O₁₂
Molecular weight:	462.4 g/mol
SMILES:	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
Structural class:
Other identifiers:	beta-D-glucopyranosiduronic acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl flavone, 4',5,6,7-tetrahydroxy-, 7-beta-D-glucopyranuronoside scutellarein 7-beta-D-glucuronide scutellarein 7-beta-D-glucuronoside scutellarein 7-glucuronide

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥95%	1920	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 51 54 0 1 0 0 0 0 0999 V2000 -3.1585 -0.0657 -0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.7669 1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2610 -1.9086 1.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 -1.1088 3.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 -2.7338 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 -1.6179 -3.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 0.4835 -2.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 -0.0603 0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 3.3489 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 4.2552 -0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 3.7021 -1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 -3.5491 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9466 -1.8171 1.0271 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1766 -0.6964 1.7262 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0803 -1.5507 -0.4726 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8824 -0.3662 0.9821 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7345 -1.1679 -1.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8989 -0.6519 -2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 1.2201 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 0.3686 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 2.5217 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 0.8218 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 2.1222 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 2.9780 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 2.5743 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 0.3597 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 1.5870 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 -0.6651 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -0.2846 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 -2.0201 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8495 -1.2529 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1818 -2.9883 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 -2.6047 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 -2.7876 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 0.2006 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 -0.7676 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -1.2222 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 -2.0007 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -2.1634 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 -1.2274 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 -3.4362 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -0.6406 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5087 -1.2980 -4.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 1.9088 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 2.8616 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 4.4528 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 0.7562 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -2.3471 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8860 -0.9416 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 -4.0398 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3587 -3.1068 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 21 1 0 0 0 0 9 45 1 0 0 0 0 10 24 1 0 0 0 0 10 46 1 0 0 0 0 11 25 2 0 0 0 0 12 33 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 33 2 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChI

InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

4.3 InChIKey

DJSISFGPUUYILV-ZFORQUDYSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O

4.5 Isomeric SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)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)