CAS号:35775-49-6-白杨素-7-O-葡萄糖醛酸苷 - Chrysin-7-O-glucuronide-科华智慧

1. 主信息

英文名:	Chrysin-7-O-glucuronide
中文名:	白杨素-7-O-葡萄糖醛酸苷
CAS编号:	35775-49-6
化学分子式：	C₂₁H₁₈O₁₀
化学分子量：	430.4 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
来源：	雪胆
结构类型：	黄酮类/二氢黄酮类
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%	2400	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 49 52 0 1 0 0 0 0 0999 V2000 2.9799 -0.2053 -0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -0.8860 1.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 1.3902 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7606 0.8755 3.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 2.1942 -1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 1.1276 -3.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -0.8751 -2.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 0.3056 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -4.1995 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -3.4514 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 1.4087 1.0078 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0559 0.3905 1.7402 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0363 1.0832 -0.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6592 0.8134 -1.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7352 0.1636 1.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7719 0.2401 -2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -1.2403 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -0.2981 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 -2.5453 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -0.6636 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 -1.9673 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -2.9139 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -2.3261 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 -0.0269 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -1.2474 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6108 1.0872 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9779 0.8291 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 2.4045 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8936 1.8813 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 3.4567 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4451 3.1950 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 2.4263 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 -0.5593 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7052 0.2263 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.0827 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 1.7102 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 1.6820 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 0.9289 3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 2.9610 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 0.7160 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -3.2751 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 0.7688 -4.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 -1.5016 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -4.3376 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 -0.1778 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 2.6368 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9554 1.6785 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 4.4798 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1579 4.0144 -0.0825 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 37 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 16 2 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 9 22 1 0 0 0 0 9 44 1 0 0 0 0 10 23 2 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 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 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 31 1 0 0 0 0 30 48 1 0 0 0 0 31 49 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)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1

4.3 InChlKey

IDRSJGHHZXBATQ-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

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

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 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 -2.66454e-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 -1.77636e-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 -4.996e-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 -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 31
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 18
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 18 19
M  V30 23 1 19 24
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 20 30
M  V30 27 1 21 22
M  V30 28 1 21 29
M  V30 29 1 22 23
M  V30 30 1 22 28
M  V30 31 1 23 24
M  V30 32 1 23 25
M  V30 33 2 25 26
M  V30 34 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
木蝴蝶	Indian Trumpetflower Seed	Semen Oroxyli

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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