CAS号:506410-53-3-木犀草素 7-芹糖(1-2)-葡萄糖苷

1. 主信息

英文名:	Graveobioside A
中文名:	木犀草素 7-芹糖(1-2)-葡萄糖苷
CAS编号:	506410-53-3
化学分子式：	C₂₆H₂₈O₁₅
化学分子量：	580.5 g/mol
SMILES：	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)(CO)O
来源：	旱芹
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	5mg	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 69 73 0 1 0 0 0 0 0999 V2000 2.9845 -1.5612 0.7871 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -2.2517 -1.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 1.7656 -0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -5.2014 -1.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -4.5634 1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 -1.5849 1.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 0.5320 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 1.0381 1.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 -5.4229 -1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 4.3294 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 0.7240 -0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 4.7913 -0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 4.7982 -0.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2845 -1.9174 2.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4034 -1.7034 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 -0.5912 0.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1836 -4.2772 -0.7045 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8045 -3.6357 0.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0881 -0.4306 1.1329 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7984 -2.6607 -0.0923 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9159 0.7919 0.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1051 0.7255 0.0817 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0244 2.0272 0.5895 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0731 -3.0714 -1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 -4.9806 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 3.2325 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 1.2766 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 0.6417 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 2.6702 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 1.4041 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 3.4352 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 2.7958 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 3.5750 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 1.4553 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 2.7966 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0035 0.6255 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 -0.2661 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0668 0.7329 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2209 -1.0503 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2070 -0.0515 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2842 -0.9431 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -0.9056 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -3.0908 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 -0.3757 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 -3.1468 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 0.5892 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.9961 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 2.3011 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 -3.3299 -2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 -2.4723 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -4.3134 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -5.8604 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 3.0337 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6149 3.5066 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -5.5513 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 -4.0544 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1897 -1.6737 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 1.2317 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -5.8713 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 5.0832 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -0.4418 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 3.1761 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7763 3.3470 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 5.2147 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 -0.3502 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0235 1.4184 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0276 0.0413 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4602 -1.8565 2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0315 -1.4949 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 18 1 0 0 0 0 5 56 1 0 0 0 0 6 19 1 0 0 0 0 6 57 1 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 8 21 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 26 1 0 0 0 0 10 60 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 1 0 0 0 0 12 64 1 0 0 0 0 13 33 2 0 0 0 0 14 39 1 0 0 0 0 14 68 1 0 0 0 0 15 41 1 0 0 0 0 15 69 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

4.2 InChl

InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

4.3 InChlKey

YSXNEFJASLJGTK-YRCFQSNFSA-N

4.4 Canonical SMILES

C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)(CO)O

4.5 lsomeric SMILES

C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)(CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.4795 -0.836408 0 0
M  V30 2 C -4.9795 -1.70243 0 0
M  V30 3 C -5.95765 -1.49452 0 0
M  V30 4 C -6.06218 -0.5 0 0
M  V30 5 O -5.14863 -0.0932634 0 0
M  V30 6 O -6.9282 -5.55112e-15 0 0
M  V30 7 C -6.9282 1 0 0
M  V30 8 C -7.79423 1.5 0 0
M  V30 9 C -7.79423 2.5 0 0
M  V30 10 C -6.9282 3 0 0
M  V30 11 O -6.06218 2.5 0 0
M  V30 12 C -6.06218 1.5 0 0
M  V30 13 O -5.19615 1 0 0
M  V30 14 C -4.33013 1.5 0 0
M  V30 15 C -4.33013 2.5 0 0
M  V30 16 C -3.4641 3 0 0
M  V30 17 C -2.59808 2.5 0 0
M  V30 18 C -2.59808 1.5 0 0
M  V30 19 C -3.4641 1 0 0
M  V30 20 O -1.73205 1 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 C -0.866025 2.5 0 0
M  V30 23 C -1.73205 3 0 0
M  V30 24 O -1.73205 4 0 0
M  V30 25 C -1.33227e-15 1 0 0
M  V30 26 C 0.866025 1.5 0 0
M  V30 27 C 1.73205 1 0 0
M  V30 28 C 1.73205 1.19349e-15 0 0
M  V30 29 C 0.866025 -0.5 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 O 2.59808 -0.5 0 0
M  V30 32 O 2.59808 1.5 0 0
M  V30 33 O -3.4641 4 0 0
M  V30 34 C -6.9282 4 0 0
M  V30 35 O -7.79423 4.5 0 0
M  V30 36 O -8.66025 3 0 0
M  V30 37 O -8.66025 1 0 0
M  V30 38 O -6.70079 -2.16365 0 0
M  V30 39 C -5.08403 -2.69696 0 0
M  V30 40 O -4.27501 -3.28474 0 0
M  V30 41 O -4.17048 -2.29022 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 39
M  V30 5 1 2 41
M  V30 6 1 3 4
M  V30 7 1 3 38
M  V30 8 1 4 5
M  V30 9 1 4 6
M  V30 10 1 6 7
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 37
M  V30 15 1 9 10
M  V30 16 1 9 36
M  V30 17 1 10 11
M  V30 18 1 10 34
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 14 19
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 2 16 17
M  V30 26 1 16 33
M  V30 27 1 17 23
M  V30 28 1 17 18
M  V30 29 2 18 19
M  V30 30 1 18 20
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 25
M  V30 34 1 22 23
M  V30 35 2 23 24
M  V30 36 1 25 30
M  V30 37 2 25 26
M  V30 38 1 26 27
M  V30 39 2 27 28
M  V30 40 1 27 32
M  V30 41 1 28 29
M  V30 42 1 28 31
M  V30 43 2 29 30
M  V30 44 1 34 35
M  V30 45 1 39 40
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
臭草	Common Rue	Ruta graveolens
旱芹	Wildcelery	Apium graveolens
山茉莉芸香	Mountjasmine Rue	Ruta oreojasme

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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