CAS号:22007-72-3-白前苷B - Vincetoxicoside B-科华智慧

1. 主信息

英文名:	Vincetoxicoside B
中文名:	白前苷B
CAS编号:	22007-72-3
化学分子式：	C₂₁H₂₀O₁₁
化学分子量：	448.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
来源：	铁筷子鸡肉参地耳草
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	quercetin 7-rhamnoside

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%	720	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1280	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 52 55 0 1 0 0 0 0 0999 V2000 -3.2632 1.3954 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -0.7535 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2933 0.6227 -0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9849 2.6226 1.5322 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5112 0.4645 -2.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 -0.0831 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -4.5532 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 -2.3614 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -4.0885 0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 2.5799 1.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6649 3.4327 -0.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8908 0.6181 0.2282 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3985 2.0597 0.3612 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1575 -0.1091 -0.9001 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8674 2.0863 0.4680 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6440 0.0196 -0.7389 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3180 3.5102 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 -1.2763 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -0.4287 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -2.6583 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -0.9661 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -2.3459 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -3.1982 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 -2.8864 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -0.5872 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -1.8948 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 0.4663 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 1.0347 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 0.8952 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 2.0312 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 1.8918 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 2.4598 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 0.0830 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7477 2.6481 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 -1.1593 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 1.6194 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -0.3560 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 4.0333 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 4.0888 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 3.4943 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7201 1.1110 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8035 3.5772 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 1.3473 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 0.6497 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 -3.3143 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -4.8131 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.7067 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 0.4621 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 2.2214 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 -1.6161 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7258 2.9711 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7061 3.9622 0.2075 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 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 26 1 0 0 0 0 8 50 1 0 0 0 0 9 24 2 0 0 0 0 10 30 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 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 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 31 32 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

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1

4.3 InChlKey

QPHXPNUXTNHJOF-XNFUJFQVSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=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=CC(=C3C(=C2)OC(=C(C3=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 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -2 0 0
M  V30 2 C -4.33013 -1.5 0 0
M  V30 3 C -5.19615 -2 0 0
M  V30 4 C -6.06218 -1.5 0 0
M  V30 5 C -6.06218 -0.5 0 0
M  V30 6 C -5.19615 -3.55271e-15 0 0
M  V30 7 O -4.33013 -0.5 0 0
M  V30 8 O -5.19615 1 0 0
M  V30 9 C -4.33013 1.5 0 0
M  V30 10 C -4.33013 2.5 0 0
M  V30 11 C -3.4641 3 0 0
M  V30 12 C -2.59808 2.5 0 0
M  V30 13 C -2.59808 1.5 0 0
M  V30 14 C -3.4641 1 0 0
M  V30 15 O -1.73205 1 0 0
M  V30 16 C -0.866025 1.5 0 0
M  V30 17 C -0.866025 2.5 0 0
M  V30 18 C -1.73205 3 0 0
M  V30 19 O -1.73205 4 0 0
M  V30 20 O -2.88658e-15 3 0 0
M  V30 21 C -9.4369e-16 1 0 0
M  V30 22 C 0.866025 1.5 0 0
M  V30 23 C 1.73205 1 0 0
M  V30 24 C 1.73205 1.77636e-15 0 0
M  V30 25 C 0.866025 -0.5 0 0
M  V30 26 C -0 -0 0 0
M  V30 27 O 2.59808 -0.5 0 0
M  V30 28 O 2.59808 1.5 0 0
M  V30 29 O -3.4641 4 0 0
M  V30 30 O -6.9282 -3.55271e-15 0 0
M  V30 31 O -6.9282 -2 0 0
M  V30 32 O -5.19615 -3 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 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 1 5 6
M  V30 9 1 5 30
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 11 29
M  V30 18 1 12 18
M  V30 19 1 12 13
M  V30 20 2 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 2 16 17
M  V30 24 1 16 21
M  V30 25 1 17 18
M  V30 26 1 17 20
M  V30 27 2 18 19
M  V30 28 1 21 26
M  V30 29 2 21 22
M  V30 30 1 22 23
M  V30 31 2 23 24
M  V30 32 1 23 28
M  V30 33 1 24 25
M  V30 34 1 24 27
M  V30 35 2 25 26
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
白刺	Nitraria	Nitraria tangutorum
蓖麻子	Castor Seed	Semen Ricini
侧柏叶	leafy twigs of Oriental Arborvitae	Cacumen et Folium Biotae
长春花	Madagascar Periwinkle	Catharanthus roseus
穿心莲	all-grass of Common Androgrphis	Herba andrographitis
地耳草	all - grass of Japanese St. Johnswort	Herba Hyperici Japonici
桂竹香	Common Wallflower	Cheiranthus cheiri
华北白前	Hancock Swallowwort	Cynanchum hancockianum
李子	Japanese Plum	Prunus salicina
卵圆长春花	Oval Periwinkle	Catharanthus ovalis

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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