CAS号:119262-68-9-灯盏花乙素甲酯 - Scutellarin methylester-科华智慧

1. 主信息

英文名:	Scutellarin methylester
中文名:	灯盏花乙素甲酯
CAS编号:	119262-68-9
化学分子式：	C₂₂H₂₀O₁₂
化学分子量：	476.4 g/mol
SMILES：	COC(=O)C1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
来源：	-
结构类型：	-
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	20mg	HPLC≥98%	512	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 54 57 0 1 0 0 0 0 0999 V2000 3.0328 -0.0054 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 -0.9928 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 1.6020 2.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 2.6719 -0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 0.7217 3.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.7926 -2.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -0.3554 -2.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 0.0139 0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -3.4769 0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -4.2462 -0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -3.5980 -1.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5823 3.6190 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 1.5831 1.5131 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9782 1.4461 0.0028 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9664 0.4201 2.0776 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6545 1.1421 -0.6877 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7014 0.1799 1.2532 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8724 0.7465 -2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -1.3762 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 -0.5033 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 -2.6289 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 -0.8860 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -2.1375 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 -3.0145 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 -2.5159 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 1.5495 -4.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 -0.3364 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -1.5124 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 0.7008 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9812 0.3352 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2815 2.0521 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9714 1.3148 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 3.0317 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6165 2.6631 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 2.5431 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 0.6675 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 -0.4926 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 1.9869 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 1.0393 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 1.7762 3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 3.3709 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 0.7816 3.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 0.4668 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 0.7341 -4.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 1.3178 -4.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 2.4586 -4.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -1.7789 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -3.0397 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -4.3966 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 -0.7043 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 2.3682 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0154 1.0148 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9893 4.0805 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4534 3.1865 0.1964 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 40 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 21 1 0 0 0 0 9 48 1 0 0 0 0 10 24 1 0 0 0 0 10 49 1 0 0 0 0 11 25 2 0 0 0 0 12 34 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 28 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 34 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

4.2 InChl

InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-13-7-12-14(16(26)15(13)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,17-20,22-23,25-29H,1H3/t17-,18-,19+,20-,22+/m0/s1

4.3 InChlKey

LNIVUWPCHRNJLG-SXFAUFNYSA-N

4.4 Canonical SMILES

COC(=O)C1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O

4.5 lsomeric SMILES

COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=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 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.66025 -4 0 0
M  V30 2 O -7.79423 -4.5 0 0
M  V30 3 C -6.9282 -4 0 0
M  V30 4 O -6.06218 -4.5 0 0
M  V30 5 C -6.9282 -3 0 0
M  V30 6 C -7.79423 -2.5 0 0
M  V30 7 C -7.79423 -1.5 0 0
M  V30 8 C -6.9282 -1 0 0
M  V30 9 C -6.06218 -1.5 0 0
M  V30 10 O -6.06218 -2.5 0 0
M  V30 11 O -5.19615 -1 0 0
M  V30 12 C -4.33013 -1.5 0 0
M  V30 13 C -4.33013 -2.5 0 0
M  V30 14 C -3.4641 -3 0 0
M  V30 15 C -2.59808 -2.5 0 0
M  V30 16 C -2.59808 -1.5 0 0
M  V30 17 C -3.4641 -1 0 0
M  V30 18 O -1.73205 -1 0 0
M  V30 19 C -0.866025 -1.5 0 0
M  V30 20 C -0.866025 -2.5 0 0
M  V30 21 C -1.73205 -3 0 0
M  V30 22 O -1.73205 -4 0 0
M  V30 23 C 1.22125e-15 -1 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 1.73205 -1 0 0
M  V30 26 C 1.73205 3.66374e-15 0 0
M  V30 27 C 0.866025 0.5 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 O 2.59808 0.5 0 0
M  V30 30 O -3.4641 -4 0 0
M  V30 31 O -5.19615 -3 0 0
M  V30 32 O -6.9282 -1.28786e-14 0 0
M  V30 33 O -8.66025 -1 0 0
M  V30 34 O -8.66025 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 34
M  V30 9 1 7 8
M  V30 10 1 7 33
M  V30 11 1 8 9
M  V30 12 1 8 32
M  V30 13 1 9 10
M  V30 14 1 9 11
M  V30 15 1 11 12
M  V30 16 1 12 17
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 13 31
M  V30 20 2 14 15
M  V30 21 1 14 30
M  V30 22 1 15 21
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 18
M  V30 26 1 18 19
M  V30 27 2 19 20
M  V30 28 1 19 23
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 23 28
M  V30 32 2 23 24
M  V30 33 1 24 25
M  V30 34 2 25 26
M  V30 35 1 26 27
M  V30 36 1 26 29
M  V30 37 2 27 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

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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