CAS号:17912-87-7-杨梅苷 - Myricitrin-科华智慧

1. 主信息

英文名:	Myricitrin
中文名:	杨梅苷
CAS编号:	17912-87-7
化学分子式：	C₂₁H₂₀O₁₂
化学分子量：	464.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
来源：	杨梅胡桃楸显齿蛇葡萄常绿臭椿杧果
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	3,3',4',5,5',7-hexahydroxyflavone 3-rhamnoside myricitrin

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%	80	点击购买	-20℃	现货	-
科华智慧	500mg	98%	240	点击购买	-20℃	现货	-
科华智慧	1g	98%	360	点击购买	-20℃	现货	-
科华智慧	5g	98%	864	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 53 56 0 1 0 0 0 0 0999 V2000 -0.9217 -2.5874 0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -0.8285 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 -2.2213 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 -4.5254 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 -1.3581 1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 1.6615 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -2.3447 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -2.5830 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 1.4022 0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 4.1758 -2.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 3.3930 2.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 4.6816 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -2.2243 -0.5132 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8547 -3.6159 -0.1272 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8288 -1.1633 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3284 -3.5986 0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3106 -1.2603 0.5926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7946 -4.9277 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -0.2602 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 1.0533 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -1.1425 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.4932 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 0.8813 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 2.0033 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.2381 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 1.5208 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 2.2559 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 2.6510 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -0.5961 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 0.7805 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 3.5504 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 3.1553 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 3.8026 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 -1.9851 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -3.9482 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 -0.1715 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -3.4142 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -0.6285 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -5.1528 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -5.7532 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -4.8793 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -2.3835 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -4.2571 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -0.6294 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 2.5933 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 1.7578 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 2.4551 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3604 -1.1667 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1539 -2.9040 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 0.7411 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 3.8788 -3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 2.8559 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 4.7282 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 21 2 0 0 0 0 8 25 1 0 0 0 0 8 49 1 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 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 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1

4.3 InChlKey

DCYOADKBABEMIQ-OWMUPTOHSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[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)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 -4.5 0 0
M  V30 2 C -4.33013 -3.5 0 0
M  V30 3 C -5.19615 -3 0 0
M  V30 4 C -5.19615 -2 0 0
M  V30 5 C -4.33013 -1.5 0 0
M  V30 6 C -3.4641 -2 0 0
M  V30 7 O -3.4641 -3 0 0
M  V30 8 O -2.59808 -1.5 0 0
M  V30 9 C -1.73205 -2 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 O -2.88444e-16 -2 0 0
M  V30 12 C 4.55512e-16 -3 0 0
M  V30 13 C 0.866025 -3.5 0 0
M  V30 14 C 0.866025 -4.5 0 0
M  V30 15 C 2.38751e-15 -5 0 0
M  V30 16 C -0.866025 -4.5 0 0
M  V30 17 C -0.866025 -3.5 0 0
M  V30 18 C -1.73205 -3 0 0
M  V30 19 O -2.59808 -3.5 0 0
M  V30 20 O -1.73205 -5 0 0
M  V30 21 O 1.73205 -5 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 C -1.73205 -1.52656e-15 0 0
M  V30 24 C -1.73205 1 0 0
M  V30 25 C -0.866025 1.5 0 0
M  V30 26 C -2.07622e-15 1 0 0
M  V30 27 C 0 0 0 0
M  V30 28 O 0.866025 1.5 0 0
M  V30 29 O -0.866025 2.5 0 0
M  V30 30 O -2.59808 1.5 0 0
M  V30 31 O -4.33013 -0.5 0 0
M  V30 32 O -6.06218 -1.5 0 0
M  V30 33 O -6.06218 -3.5 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 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 33
M  V30 6 1 4 5
M  V30 7 1 4 32
M  V30 8 1 5 6
M  V30 9 1 5 31
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 18
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 22
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 21
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 20
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 22 27
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 24 30
M  V30 33 1 25 26
M  V30 34 1 25 29
M  V30 35 2 26 27
M  V30 36 1 26 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
矮地茶	Japanese Ardisia Herb	Ardisiae japonicae
蓖麻子	Castor Seed	Semen Ricini
萹蓄	all-grass of common knotgrass	Herba Polygoni Avicularis
侧柏叶	leafy twigs of Oriental Arborvitae	Cacumen et Folium Biotae
大金牛草	Chinese Milkwort	Polygala chinensis [Syn. Polygala glomerata]
大蒜	Garlic	Bulbus Allii
大叶蛇葡萄	Largeleaf Ampelopsis	Ampelopsis megalophylla
鬼箭锦鸡儿	Shagspine Peashrub	Caragana jubata
黑胡桃	Black Walnut	Juglans nigra
横根费菜	Orange Stonecrop Equivalent plant: Sedum aizoon	Sedum kamtschaticum

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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