CAS号:518-82-1-大黄素 - Emodin-科华智慧

1. 主信息

英文名:	Emodin
中文名:	大黄素
CAS编号:	518-82-1
化学分子式：	C₁₅H₁₀O₅
化学分子量：	270.24 g/mol
SMILES：	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
来源：	草珊瑚掌叶大黄虎杖黑龙骨菊花
结构类型：	醌类
其它名称或标识：	Archin Casanthranol Emodin Emodin, Frangula Emodin, Rheum

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%	50	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	368	点击购买	2-8℃	现货	-
科华智慧	1g	AR，95%	96	点击购买	2-8℃	现货	-
科华智慧	5g	AR，95%	208	点击购买	2-8℃	现货	-
科华智慧	25g	AR，95%	704	点击购买	2-8℃	现货	-
科华智慧	100g	AR，95%	1504	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 30 32 0 0 0 0 0 0 0999 V2000 -2.5416 2.6359 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 2.5369 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -2.8071 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.6101 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 -1.5356 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -0.8267 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 0.5697 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 0.5569 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -0.8395 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.3126 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -1.5823 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -1.5188 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 1.2740 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 -0.8130 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 1.2490 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -1.5439 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 0.5803 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 -0.8502 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 0.5433 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -2.6060 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -2.6312 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 1.1321 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 1.0702 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2950 -1.7715 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 -2.4936 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7781 -0.9665 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 3.0245 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 2.8827 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 -2.4895 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,3,8-trihydroxy-6-methylanthracene-9,10-dione

4.2 InChl

InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

4.3 InChlKey

RHMXXJGYXNZAPX-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -2 0 0
M  V30 2 C 4.33013 -1.5 0 0
M  V30 3 C 3.4641 -2 0 0
M  V30 4 C 2.59808 -1.5 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 3.4641 -4.44089e-16 0 0
M  V30 7 C 4.33013 -0.5 0 0
M  V30 8 O 3.4641 1 0 0
M  V30 9 C 1.73205 -4.44089e-16 0 0
M  V30 10 O 1.73205 1 0 0
M  V30 11 C 0.866025 -0.5 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 C 1.73205 -2 0 0
M  V30 14 O 1.73205 -3 0 0
M  V30 15 C 3.33067e-16 -2 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -0.866025 -0.5 0 0
M  V30 18 C -0 -0 0 0
M  V30 19 O -9.99201e-16 1 0 0
M  V30 20 O -1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 13
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 9
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 18
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 15
M  V30 17 2 13 14
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 16 20
M  V30 21 2 17 18
M  V30 22 1 18 19
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
百合	Bulb of Greenish Lily	Bulbus Lilii
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
白头翁	Root of Chinese Pulsatilla	Radix Pulsatillae
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
萆薢	Hypoglaucous Collett Yam Equivalent plant: Dioscor	Dioscorea hypoglauca [Syn. Dioscorea collettii var
薄荷	Mentha, Peppermint	herba Menthae
波叶大黄	Rheum undulatum Linn	-
苍耳子	fruit of Siberian Cockleblur	Fructus Xanthii sibirici
朝鲜淫羊藿	Korean Epimedium	Epimedium koreanum
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	24157255
ALPL	1p36.12	25832436
ALPP	2q37.1	25832436
ASRGL1	11q12.3	25832436
ATHS	19p13.3-p13.2	25832436
ATRNL1	10q25.3	25832436
BGLAP	1q22	25832436
CASP3	4q35.1	30897821
CCL27	9p13.3	25832436
CDH1	16q22.1	24157255

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8. 相关疾病

疾病名称	疾病类型	参考文献
Head and Neck Neoplasms	group	24157255
Liver neoplasms	group	23848338
Nasopharyngeal carcinoma	disease	31731581
Osteoporosis	disease	25832436

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