CAS号:21967-41-9-黄芩苷 - Baicalin-科华智慧

1. 主信息

英文名:	Baicalin
中文名:	黄芩苷
CAS编号:	21967-41-9
化学分子式：	C₂₁H₁₈O₁₁
化学分子量：	446.4 g/mol
SMILES：	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
来源：	黄芩半枝莲
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	7-D-glucuronic acid-5,6-dihydroxy-flavone 7-D-glucuronic acid-5,6-dihydroxyflavone baicalin

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	20mg	HPLC≥98%	60	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	280	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	480	点击购买	2-8℃	现货	-
科华智慧	1g	BR，90%	80	点击购买	2-8℃	现货	-
科华智慧	5g	BR，90%	112	点击购买	2-8℃	现货	-
科华智慧	25g	BR，90%	320	点击购买	2-8℃	现货	-
科华智慧	100g	BR，90%	1040	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 50 53 0 1 0 0 0 0 0999 V2000 2.9290 -0.0447 -0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 -0.8147 1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 1.5517 1.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 0.9337 3.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 2.4364 -1.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 1.4181 -3.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -0.6209 -2.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 0.3571 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -3.3725 0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -4.0953 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 -3.3537 -1.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8459 1.5618 1.0293 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9936 0.5007 1.7259 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9579 1.2905 -0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6776 0.2719 0.9822 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5864 1.0127 -1.0736 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7101 0.4899 -2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.1762 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -0.2432 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -2.4652 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 -0.6023 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -1.8902 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -2.8274 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -2.2422 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.0313 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -1.1744 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 1.1337 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0326 0.8553 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 2.4603 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9602 1.8966 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 3.5016 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5269 3.2196 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 2.5654 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 -0.4413 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 0.4534 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 1.1771 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 1.8975 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 1.8099 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 0.9875 3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 3.1863 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 0.7576 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.0929 -4.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9583 -1.4229 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 -2.9438 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -4.2245 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 -0.1602 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 2.7088 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0194 1.6778 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 4.5319 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 4.0305 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 7 17 2 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 9 20 1 0 0 0 0 9 44 1 0 0 0 0 10 23 1 0 0 0 0 10 45 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 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 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 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 32 1 0 0 0 0 31 49 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-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

4.3 InChlKey

IKIIZLYTISPENI-ZFORQUDYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC=C(C=C1)C2=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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -0.5 0 0
M  V30 2 C 6.06218 -1.5 0 0
M  V30 3 C 5.19615 -2 0 0
M  V30 4 C 4.33013 -1.5 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 5.19615 -2.22045e-15 0 0
M  V30 7 C 3.4641 -2 0 0
M  V30 8 C 3.4641 -3 0 0
M  V30 9 C 2.59808 -3.5 0 0
M  V30 10 O 2.59808 -4.5 0 0
M  V30 11 C 1.73205 -3 0 0
M  V30 12 C 0.866025 -3.5 0 0
M  V30 13 C -1.55431e-15 -3 0 0
M  V30 14 C -1.88738e-15 -2 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 1.73205 -2 0 0
M  V30 17 O 2.59808 -1.5 0 0
M  V30 18 O -0.866025 -1.5 0 0
M  V30 19 C -0.866025 -0.5 0 0
M  V30 20 C -1.73205 1.11022e-16 0 0
M  V30 21 C -1.73205 1 0 0
M  V30 22 C -0.866025 1.5 0 0
M  V30 23 C -4.44089e-16 1 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 O 1.73205 1 0 0
M  V30 27 O 0.866025 2.5 0 0
M  V30 28 O -0.866025 2.5 0 0
M  V30 29 O -2.59808 1.5 0 0
M  V30 30 O -2.59808 -0.5 0 0
M  V30 31 O -0.866025 -3.5 0 0
M  V30 32 O 0.866025 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 1 7 17
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 32
M  V30 17 2 13 14
M  V30 18 1 13 31
M  V30 19 1 14 15
M  V30 20 1 14 18
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 30
M  V30 28 1 21 22
M  V30 29 1 21 29
M  V30 30 1 22 23
M  V30 31 1 22 28
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 2 25 26
M  V30 35 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END

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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
半夏	tuber of Pinellia	Rhizoma Pinelliae
半枝莲	all - grass of Barbed Skullcap	Herba Scutellariae barbatae
蓖麻子	Castor Seed	Semen Ricini
冰片	Borneol	Borneolum syntheticum
并头黄芩	Twinflower Skullcap	Scutellaria scordifolia
柴胡	root of Chinese Thorowax	Radix Bupleuri
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
赤芍	Red Peony root	Radix Paeoniae Rubra
川黄芩	St Johnswortleaf Skullcap	Scutellaria hypericifolia
川木通	Armand Clematis Stem	Caulis Clematidis Armandii

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	22607709
CASP3	4q35.1	22607709
CASP9	1p36.21	22607709
CDKN2A	9p21.3	29440765
DEPP1	10q11.21	29440765
MAP2K7	19p13.2	29440765
MAPK1	22q11.22	29440765
ZHX2	8q24.13	29440765

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8. 相关疾病

疾病名称	疾病类型	参考文献
Burkitt Lymphoma	disease	22607709
Colonic Neoplasms	group	29440765

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