CAS号:6980-25-2-日当药黄素 - Swertiajaponin-科华智慧

1. 主信息

英文名:	Swertiajaponin
中文名:	日当药黄素
CAS编号:	6980-25-2
化学分子式：	C₂₂H₂₂O₁₁
化学分子量：	462.4 g/mol
SMILES：	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C4C(C(C(C(O4)CO)O)O)O
来源：	淡竹叶川东獐牙菜
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	swertiajaponin

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%	2240	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 55 58 0 1 0 0 0 0 0999 V2000 3.8563 -0.7467 -0.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 2.0824 1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 0.9039 2.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 -0.1980 0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 -2.0948 -2.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -2.0842 0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 2.5388 -0.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -0.4321 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 3.3455 -0.8056 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7522 -2.2155 1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6497 -0.8842 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 0.8028 1.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3683 0.8543 1.1469 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2638 0.4528 -0.1943 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9487 -0.3853 0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2687 -0.6336 -0.8812 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7633 0.2403 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -1.9263 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 1.3106 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -1.0307 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 1.1002 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 -1.2367 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -0.1683 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 2.2083 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 0.6119 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.8734 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 -3.3466 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 0.2169 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0413 -0.8244 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 0.8830 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3835 -1.1973 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 0.5099 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3359 -0.5301 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 0.0803 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7183 1.7667 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 1.2514 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8276 -1.2533 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4666 0.1903 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -2.7967 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8289 -1.9018 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 2.7314 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 1.6796 2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4634 0.5642 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -2.1979 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 -2.1128 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 3.1976 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 2.6903 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -4.0668 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -3.7035 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -3.3272 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 -1.3526 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3383 1.6834 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6828 1.0304 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5973 -2.5890 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8245 -1.3429 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 24 2 0 0 0 0 10 31 1 0 0 0 0 10 54 1 0 0 0 0 11 33 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 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 19 1 0 0 0 0 17 20 2 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 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)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1

4.3 InChlKey

DLVLXOYLQKCAME-DGHBBABESA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 -4.1296e-15 -4 0 0
M  V30 2 O -3.98538e-15 -3 0 0
M  V30 3 C -0.866025 -2.5 0 0
M  V30 4 C -0.866025 -1.5 0 0
M  V30 5 C -1.73205 -1 0 0
M  V30 6 C -2.59808 -1.5 0 0
M  V30 7 C -2.59808 -2.5 0 0
M  V30 8 C -1.73205 -3 0 0
M  V30 9 O -3.4641 -3 0 0
M  V30 10 C -4.33013 -2.5 0 0
M  V30 11 C -4.33013 -1.5 0 0
M  V30 12 C -3.4641 -1 0 0
M  V30 13 O -3.4641 2.72005e-15 0 0
M  V30 14 C -5.19615 -3 0 0
M  V30 15 C -6.06218 -2.5 0 0
M  V30 16 C -6.9282 -3 0 0
M  V30 17 C -6.9282 -4 0 0
M  V30 18 C -6.06218 -4.5 0 0
M  V30 19 C -5.19615 -4 0 0
M  V30 20 O -7.79423 -4.5 0 0
M  V30 21 O -7.79423 -2.5 0 0
M  V30 22 O -1.73205 2.91434e-15 0 0
M  V30 23 C -2.36467e-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 -4.2466e-15 0 0
M  V30 27 C 0.866025 0.5 0 0
M  V30 28 O 0 0 0 0
M  V30 29 C 0.866025 1.5 0 0
M  V30 30 O 5.17343e-15 2 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 0.866025 -2.5 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 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 23
M  V30 7 2 5 6
M  V30 8 1 5 22
M  V30 9 1 6 12
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 14
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 16 21
M  V30 23 1 17 18
M  V30 24 1 17 20
M  V30 25 2 18 19
M  V30 26 1 23 28
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 1 24 33
M  V30 30 1 25 26
M  V30 31 1 25 32
M  V30 32 1 26 27
M  V30 33 1 26 31
M  V30 34 1 27 28
M  V30 35 1 27 29
M  V30 36 1 29 30
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