CAS号:13241-28-6-大黄酚-8-O-葡萄糖苷

1. 主信息

英文名:	Pulmatin
中文名:	大黄酚-8-O-葡萄糖苷
CAS编号:	13241-28-6
化学分子式：	C₂₁H₂₀O₉
化学分子量：	416.4 g/mol
SMILES：	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)CO)O)O)O
来源：	掌叶大黄药用大黄巴天酸模费菜薄叶卷柏
结构类型：	醌类
其它名称或标识：	chrysophanol 8-O-glucoside chrysophanol-8-O-glucoside CP-8-O-glc

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≥97%	1760	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 -2.3352 0.0240 0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 0.5836 -1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 -2.0168 -1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 -1.2281 1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -0.0207 -2.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 0.5889 3.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -1.1921 -1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 2.4206 0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 -3.0834 -0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -0.8706 -0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4277 -1.1754 0.9107 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5253 -0.5625 -1.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5031 -0.0985 1.4832 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6348 0.4575 -0.6553 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0446 -0.4413 2.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 1.4511 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 1.0539 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 1.9977 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 -0.3642 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -0.7695 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 2.7883 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 0.1744 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 1.5925 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 3.3387 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 3.7301 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -2.1103 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 -0.2228 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -1.5601 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 -2.5020 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 -1.9828 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4953 -0.0423 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 -2.1637 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 -1.4888 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 0.8757 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 1.4250 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 -1.3797 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 -0.5161 3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 -2.1943 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4134 -1.6556 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 0.1787 -3.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 3.1275 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 0.6553 2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 4.0925 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 4.7717 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 0.5018 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -3.5430 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 -1.1772 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5438 -2.2604 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -2.8399 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -3.9384 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 19 2 0 0 0 0 8 23 2 0 0 0 0 9 26 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 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 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

4.2 InChl

InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1

4.3 InChlKey

WMMOMSNMMDMSRB-JNHRPPPUSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 4.5 0 0
M  V30 2 C 5.19615 4 0 0
M  V30 3 C 5.19615 3 0 0
M  V30 4 C 4.33013 2.5 0 0
M  V30 5 C 3.4641 3 0 0
M  V30 6 C 3.4641 4 0 0
M  V30 7 C 4.33013 4.5 0 0
M  V30 8 O 2.59808 4.5 0 0
M  V30 9 C 2.59808 2.5 0 0
M  V30 10 O 1.73205 3 0 0
M  V30 11 C 2.59808 1.5 0 0
M  V30 12 C 3.4641 1 0 0
M  V30 13 C 4.33013 1.5 0 0
M  V30 14 O 5.19615 1 0 0
M  V30 15 C 3.4641 1.33227e-15 0 0
M  V30 16 C 2.59808 -0.5 0 0
M  V30 17 C 1.73205 2.10942e-15 0 0
M  V30 18 C 1.73205 1 0 0
M  V30 19 O 0.866025 1.5 0 0
M  V30 20 C -3.33067e-16 1 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 C -1.73205 1 0 0
M  V30 23 C -1.73205 -8.88178e-16 0 0
M  V30 24 C -0.866025 -0.5 0 0
M  V30 25 O 0 -0 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 O -1.73205 -2 0 0
M  V30 28 O -2.59808 -0.5 0 0
M  V30 29 O -2.59808 1.5 0 0
M  V30 30 O -0.866025 2.5 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 2 17 18
M  V30 21 1 18 19
M  V30 22 1 19 20
M  V30 23 1 20 25
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 21 30
M  V30 27 1 22 23
M  V30 28 1 22 29
M  V30 29 1 23 24
M  V30 30 1 23 28
M  V30 31 1 24 25
M  V30 32 1 24 26
M  V30 33 1 26 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
茺蔚子	Motherwort Fruit	Fructus Leonuri
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei
番泻叶	Sen leaf	Folium Sene
化橘红	Pummelo Peel	Exocarpium Citri grandis
决明子	Cassia Seed	Semen Cassiae;Semen Sene
牛西西	Patience Dock	Rumex patientia
唐古特大黄	Tangut Rhubarb	Rheum tanguticum
天山大黄	Tianshan Mountain Rhubarb	Rheum wittrocki
藏边打黄	Austral Rhubarb	Rheum emodi [Syn. Rheum australe]
掌叶大黄	Sorrel Rhubarb	Rheum palmatum

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型