CAS号:34298-85-6-大黄素-6-O-葡萄糖苷

1. 主信息

英文名:	Clicoemodin
中文名:	大黄素-6-O-葡萄糖苷
CAS编号:	34298-85-6
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O
来源：	-
结构类型：	醌类
其它名称或标识：	-

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	10mg	HPLC≥98%	2800	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 -3.2555 -1.0703 -0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 0.9724 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8453 0.9359 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 -1.6393 -0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 2.3445 -0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 -3.3924 0.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 3.7724 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -2.2172 -0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 2.6364 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9140 1.6573 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5127 0.5032 0.2691 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4790 -1.0184 0.4392 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6113 0.9248 -0.8914 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0296 -1.5085 0.5527 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2027 0.3517 -0.7167 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9330 -3.0296 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 1.1026 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 0.1014 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 -0.0315 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 1.3698 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 2.3683 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 2.5053 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 -0.9502 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 0.3181 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 -1.1049 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 1.5244 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 -2.0858 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 0.4509 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 -1.9489 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -0.6833 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3648 -3.1590 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1929 0.9898 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0670 -1.3038 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0450 0.5732 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -1.1028 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 0.5730 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -3.5000 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 -3.4332 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8187 1.8995 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3147 -2.5517 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 2.6648 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -1.0178 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 3.2428 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -3.0501 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 -3.0792 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1643 -0.5748 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 4.4092 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 -3.5578 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 -3.9395 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3012 -2.9259 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 2.3799 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 44 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 25 2 0 0 0 0 9 26 2 0 0 0 0 10 28 1 0 0 0 0 10 51 1 0 0 0 0 11 12 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 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 46 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17+,19+,20-,21+/m1/s1

4.3 InChlKey

UBVJENDWBOVRBS-FHTSYUTFSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(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=C(C=C3O)O[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 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -6 0 0
M  V30 2 C 5.19615 -5 0 0
M  V30 3 C 4.33013 -4.5 0 0
M  V30 4 C 4.33013 -3.5 0 0
M  V30 5 C 5.19615 -3 0 0
M  V30 6 C 6.06218 -3.5 0 0
M  V30 7 C 6.06218 -4.5 0 0
M  V30 8 O 6.9282 -3 0 0
M  V30 9 C 5.19615 -2 0 0
M  V30 10 O 6.06218 -1.5 0 0
M  V30 11 C 4.33013 -1.5 0 0
M  V30 12 C 3.4641 -2 0 0
M  V30 13 C 3.4641 -3 0 0
M  V30 14 O 2.59808 -3.5 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 C 2.59808 -0.5 0 0
M  V30 17 C 3.4641 2.33147e-15 0 0
M  V30 18 C 4.33013 -0.5 0 0
M  V30 19 O 5.19615 4.16334e-15 0 0
M  V30 20 O 1.73205 9.4369e-16 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 2.35325e-15 -2 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C -1.73205 -1.83187e-15 0 0
M  V30 28 O -2.59808 -0.5 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O 3.52987e-15 -3 0 0
M  V30 31 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 23 1 20 21
M  V30 24 1 21 26
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 31
M  V30 28 1 23 24
M  V30 29 1 23 30
M  V30 30 1 24 25
M  V30 31 1 24 29
M  V30 32 1 25 26
M  V30 33 1 25 27
M  V30 34 1 27 28
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

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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