CAS号:22255-13-6-番石榴苷 - Guaijaverin-科华智慧

1. 主信息

英文名:	Guaijaverin
中文名:	番石榴苷
CAS编号:	22255-13-6
化学分子式：	C₂₀H₁₈O₁₁
化学分子量：	434.3 g/mol
SMILES：	C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
来源：	枇杷番石榴滇白珠桉蒿状大蓟
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	guajavarin quercetin 3-O-alpha-L-arabinoside guaijaverin

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%	640	点击购买	2-8℃	现货	-

回顶

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 0.9978 -2.8052 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -0.8723 1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 -2.0908 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 0.0425 0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 -4.2763 0.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 1.5466 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -2.3599 1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -2.6012 0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4943 1.2790 -1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 2.9759 -1.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 4.5122 0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 -2.0518 -0.6310 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8629 -1.3331 0.4113 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2068 -3.4694 -0.8820 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3770 -1.4423 0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7134 -3.4470 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -0.3242 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 0.9557 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 -1.1881 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -0.5589 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 0.7818 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 1.8863 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 -1.2892 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 1.4021 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 1.9967 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 2.6574 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 -0.6667 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 0.6763 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 2.8774 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 3.5382 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 3.6482 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -1.4841 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -1.7337 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 -3.9417 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -0.8979 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -2.9354 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -4.4685 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 -2.4862 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 0.0792 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 -4.3872 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1473 2.4483 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 1.4021 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 2.5826 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2954 -1.2339 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 4.1357 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -2.9276 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2197 0.6315 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 2.3671 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 4.4588 -0.6007 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 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 2 0 0 0 0 8 23 1 0 0 0 0 8 46 1 0 0 0 0 9 28 1 0 0 0 0 9 47 1 0 0 0 0 10 29 1 0 0 0 0 10 48 1 0 0 0 0 11 31 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 25 42 1 0 0 0 0 26 30 2 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1

4.3 InChlKey

PZZRDJXEMZMZFD-IEGSVRCHSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)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 -4.33013 -3.5 0 0
M  V30 2 C -5.19615 -3 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 -3.4641 -2 0 0
M  V30 6 O -3.4641 -3 0 0
M  V30 7 O -2.59808 -1.5 0 0
M  V30 8 C -1.73205 -2 0 0
M  V30 9 C -0.866025 -1.5 0 0
M  V30 10 O 1.68021e-15 -2 0 0
M  V30 11 C 2.52031e-15 -3 0 0
M  V30 12 C 0.866025 -3.5 0 0
M  V30 13 C 0.866025 -4.5 0 0
M  V30 14 C 5.0887e-15 -5 0 0
M  V30 15 C -0.866025 -4.5 0 0
M  V30 16 C -0.866025 -3.5 0 0
M  V30 17 C -1.73205 -3 0 0
M  V30 18 O -2.59808 -3.5 0 0
M  V30 19 O -1.73205 -5 0 0
M  V30 20 O 1.73205 -5 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C -1.73205 -2.13718e-15 0 0
M  V30 23 C -1.73205 1 0 0
M  V30 24 C -0.866025 1.5 0 0
M  V30 25 C -1.72828e-15 1 0 0
M  V30 26 C 0 0 0 0
M  V30 27 O -0.866025 2.5 0 0
M  V30 28 O -2.59808 1.5 0 0
M  V30 29 O -4.33013 -0.5 0 0
M  V30 30 O -6.06218 -1.5 0 0
M  V30 31 O -6.06218 -3.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 31
M  V30 5 1 3 4
M  V30 6 1 3 30
M  V30 7 1 4 5
M  V30 8 1 4 29
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 12 1 8 17
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 9 21
M  V30 16 1 10 11
M  V30 17 1 11 16
M  V30 18 2 11 12
M  V30 19 1 12 13
M  V30 20 2 13 14
M  V30 21 1 13 20
M  V30 22 1 14 15
M  V30 23 2 15 16
M  V30 24 1 15 19
M  V30 25 1 16 17
M  V30 26 2 17 18
M  V30 27 1 21 26
M  V30 28 2 21 22
M  V30 29 1 22 23
M  V30 30 2 23 24
M  V30 31 1 23 28
M  V30 32 1 24 25
M  V30 33 1 24 27
M  V30 34 2 25 26
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型