CAS号:116122-36-2-野黄芩苷 - Scutellarin-科华智慧

1. 主信息

英文名:	Scutellarin
中文名:	野黄芩苷
CAS编号:	116122-36-2
化学分子式：	C₂₁H₁₈O₁₂
化学分子量：	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
来源：	黄芩紫苏短葶飞蓬小蓬草并头黄芩
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	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. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	1920	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-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

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4. 国际命名与标识

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 InChl

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 InChlKey

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 lsomeric 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

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
百合	Bulb of Greenish Lily	Bulbus Lilii
白药子	Radix Stephaniae Cepharanthae.	-
半枝莲	all - grass of Barbed Skullcap	Herba Scutellariae barbatae
臭茉莉	Fragrant Glorybower	Clerodendron fragrans
大车前	Rippleseed Plantain	Plantago major
灯盏细辛	Shortscape Fleabane	Erigeron breviscapus
高丛珍珠梅	Tree Falsespiraea	Sorbaria arborea
高黄芩	Tall Skullcap	Scutellaria altissima
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi
黄芩	root of Baikal skullcap	Radix Scutellariae

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7. 相关靶点

基因靶点	靶点位置	参考文献
AGT	1q42.2	20942814
AHSA1	14q24.3	20942814
CCL2	17q12	25600517
CRK	17p13.3	20942814
FN1	2q35	20942814
HES1	3q29	25600517
MAPK1	22q11.22	20942814
MAPK14	6p21.31	20942814
MAPK3	16p11.2	20942814
NOTCH1	9q34.3	25600517

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8. 相关疾病

疾病名称	疾病类型	参考文献
Fibrosis	phenotype	20942814
Heart failure	disease	20942814
Infarction, Middle Cerebral Artery	disease	25600517
Myocardial Infarction	disease	20942814
Ventricular Dysfunction, Left	phenotype	20942814
Ventricular Remodeling	phenotype	20942814

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