CAS号:34298-86-7-大黄酸-8-O-β-D-葡萄糖苷 - Rhein-8-glucoside-科华智慧

1. 主信息

英文名:	Rhein-8-glucoside
中文名:	大黄酸-8-O-β-D-葡萄糖苷
CAS编号:	34298-86-7
化学分子式：	C₂₁H₁₈O₁₁
化学分子量：	446.4 g/mol
SMILES：	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O
来源：	掌叶大黄
结构类型：	醌类
其它名称或标识：	rhein 8-O-beta-D-glucopyranoside

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%	800	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 -2.7561 0.1014 -0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -0.6264 1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 2.3202 1.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8936 1.6757 -1.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 0.1335 2.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 -0.3534 -3.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 0.9961 1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 -2.8163 -0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 2.7417 1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5105 2.6375 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0291 0.5359 -0.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 1.1475 0.4914 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7309 1.4858 -0.9386 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9568 0.6965 1.3295 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8828 0.3600 -1.5352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1334 -0.3635 0.5981 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3521 0.7251 -2.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -1.5491 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -1.2490 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -2.2452 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 0.1228 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -2.8419 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 0.4258 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -0.5702 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.9421 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 -3.5412 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -3.8358 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 1.7222 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -0.2697 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 1.0236 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 2.0174 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2003 1.3353 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9416 0.3848 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1726 2.4310 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 1.5617 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4686 -0.5644 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 -1.2806 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 1.6116 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 0.9027 -3.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 2.1023 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6202 2.1200 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -0.1565 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -3.1076 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8585 -0.5112 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -4.3342 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 -4.8431 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 -1.0416 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 3.0316 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 3.5540 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4455 2.8377 -0.4463 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 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 21 2 0 0 0 0 8 25 2 0 0 0 0 9 28 1 0 0 0 0 9 49 1 0 0 0 0 10 32 1 0 0 0 0 10 50 1 0 0 0 0 11 32 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 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-hydroxy-9,10-dioxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid

4.2 InChl

InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12-,16-,18+,19-,21-/m1/s1

4.3 InChlKey

WYKUTTFFZMQCGO-HTRBZNBPSA-N

4.4 Canonical SMILES

C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O

4.5 lsomeric SMILES

C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=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 0.866025 -4.5 0 0
M  V30 2 C 1.76041e-15 -4 0 0
M  V30 3 C 1.15378e-15 -3 0 0
M  V30 4 C 0.866025 -2.5 0 0
M  V30 5 C 1.73205 -3 0 0
M  V30 6 C 1.73205 -4 0 0
M  V30 7 O 2.59808 -2.5 0 0
M  V30 8 C 3.4641 -3 0 0
M  V30 9 C 3.4641 -4 0 0
M  V30 10 C 4.33013 -4.5 0 0
M  V30 11 C 5.19615 -4 0 0
M  V30 12 C 5.19615 -3 0 0
M  V30 13 O 4.33013 -2.5 0 0
M  V30 14 C 6.06218 -2.5 0 0
M  V30 15 O 6.06218 -1.5 0 0
M  V30 16 O 6.06218 -4.5 0 0
M  V30 17 O 4.33013 -5.5 0 0
M  V30 18 O 2.59808 -4.5 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 O 1.73205 -1 0 0
M  V30 21 C 3.84593e-16 -1 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -0.866025 -2.5 0 0
M  V30 24 O -1.73205 -3 0 0
M  V30 25 C -1.73205 -1 0 0
M  V30 26 C -1.73205 -1.55431e-15 0 0
M  V30 27 C -0.866025 0.5 0 0
M  V30 28 C -0 -0 0 0
M  V30 29 O 0.866025 0.5 0 0
M  V30 30 C -2.59808 0.5 0 0
M  V30 31 O -2.59808 1.5 0 0
M  V30 32 O -3.4641 -2.22045e-15 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 1 3 23
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 19
M  V30 8 2 5 6
M  V30 9 1 5 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 9 18
M  V30 15 1 10 11
M  V30 16 1 10 17
M  V30 17 1 11 12
M  V30 18 1 11 16
M  V30 19 1 12 13
M  V30 20 1 12 14
M  V30 21 1 14 15
M  V30 22 2 19 20
M  V30 23 1 19 21
M  V30 24 1 21 28
M  V30 25 2 21 22
M  V30 26 1 22 23
M  V30 27 1 22 25
M  V30 28 2 23 24
M  V30 29 2 25 26
M  V30 30 1 26 27
M  V30 31 1 26 30
M  V30 32 2 27 28
M  V30 33 1 28 29
M  V30 34 2 30 31
M  V30 35 1 30 32
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