CAS号:231288-19-0-鸢尾黄素-7-O-木糖基葡萄糖苷 - Tectorigenin 7-O-xylosylglucoside-科华智慧

1. 主信息

英文名:	Tectorigenin 7-O-xylosylglucoside
中文名:	鸢尾黄素-7-O-木糖基葡萄糖苷
CAS编号:	231288-19-0
化学分子式：	C₂₇H₃₀O₁₅
化学分子量：	594.5 g/mol
SMILES：	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
来源：	葛麻姆
结构类型：	异黄酮类/二氢异黄酮类
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	10mg	HPLC≥98%	1920	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 72 76 0 1 0 0 0 0 0999 V2000 -3.2550 -0.2961 -0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 2.0749 -0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 4.3617 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0959 2.0133 -0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3434 -0.5679 0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -2.5799 -0.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 -2.6646 -1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 1.5664 0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 3.6120 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 6.2849 0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -3.4023 1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -1.0439 -2.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -3.0608 2.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 -2.1654 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7465 -0.3621 -0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 0.9265 -0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3933 0.8192 0.0257 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0984 -0.3776 -0.6126 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2545 -1.6466 -0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8110 -1.3986 -0.9286 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1898 2.0424 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 3.0996 0.3641 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3863 2.7576 0.1652 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2950 3.8782 0.6702 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8369 5.2360 0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6564 5.4244 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -2.4081 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -2.8217 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 -1.8135 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -1.6340 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 -2.6426 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 -2.0472 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -1.8437 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.2180 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 -0.8785 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -0.9940 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 -2.5340 2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 0.2972 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5153 -2.0727 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 0.5095 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 -1.8606 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4064 -0.5695 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 1.1281 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 0.7206 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 -0.1715 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 -2.0303 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -1.2144 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 1.8383 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 3.0096 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 3.1264 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 2.5456 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 3.8873 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 5.3092 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 5.4991 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 6.3638 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 2.1173 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1550 -0.7707 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7888 -2.3441 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 1.7213 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 3.6111 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 7.1271 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -1.4964 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -0.4254 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -2.9087 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -2.0032 3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -3.1425 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 -1.8156 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 1.1519 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 -3.0865 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 1.5176 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5445 -2.7095 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1854 -1.2168 0.0154 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 21 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 18 1 0 0 0 0 5 57 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 58 1 0 0 0 0 8 23 1 0 0 0 0 8 59 1 0 0 0 0 9 24 1 0 0 0 0 9 60 1 0 0 0 0 10 25 1 0 0 0 0 10 61 1 0 0 0 0 11 28 1 0 0 0 0 11 37 1 0 0 0 0 12 30 1 0 0 0 0 12 35 1 0 0 0 0 13 31 1 0 0 0 0 13 64 1 0 0 0 0 14 33 2 0 0 0 0 15 42 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 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 34 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 38 2 0 0 0 0 36 39 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 40 1 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C27H30O15/c1-37-25-15(6-14-17(21(25)33)18(30)12(7-38-14)10-2-4-11(28)5-3-10)41-27-24(36)22(34)20(32)16(42-27)9-40-26-23(35)19(31)13(29)8-39-26/h2-7,13,16,19-20,22-24,26-29,31-36H,8-9H2,1H3/t13-,16-,19+,20-,22+,23-,24-,26+,27-/m1/s1

4.3 InChlKey

MCYJIRFKDCXYCX-YUPZTAPUSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)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 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 6.5 0 0
M  V30 2 O -3.4641 6 0 0
M  V30 3 C -3.4641 5 0 0
M  V30 4 C -2.59808 4.5 0 0
M  V30 5 C -2.59808 3.5 0 0
M  V30 6 C -3.4641 3 0 0
M  V30 7 C -4.33013 3.5 0 0
M  V30 8 C -4.33013 4.5 0 0
M  V30 9 O -5.19615 5 0 0
M  V30 10 C -5.19615 3 0 0
M  V30 11 O -6.06218 3.5 0 0
M  V30 12 C -5.19615 2 0 0
M  V30 13 C -4.33013 1.5 0 0
M  V30 14 O -3.4641 2 0 0
M  V30 15 C -6.06218 1.5 0 0
M  V30 16 C -6.06218 0.5 0 0
M  V30 17 C -6.9282 -1.82077e-14 0 0
M  V30 18 C -7.79423 0.5 0 0
M  V30 19 C -7.79423 1.5 0 0
M  V30 20 C -6.9282 2 0 0
M  V30 21 O -8.66025 -2.30926e-14 0 0
M  V30 22 O -1.73205 5 0 0
M  V30 23 C -0.866025 4.5 0 0
M  V30 24 C -6.21725e-15 5 0 0
M  V30 25 C 0.866025 4.5 0 0
M  V30 26 C 0.866025 3.5 0 0
M  V30 27 C -2.66454e-15 3 0 0
M  V30 28 O -0.866025 3.5 0 0
M  V30 29 C -1.44329e-15 2 0 0
M  V30 30 O 0.866025 1.5 0 0
M  V30 31 C 0.866025 0.5 0 0
M  V30 32 C 1.73205 6.66134e-16 0 0
M  V30 33 C 1.73205 -1 0 0
M  V30 34 C 0.866025 -1.5 0 0
M  V30 35 C 1.60982e-15 -1 0 0
M  V30 36 O 0 -0 0 0
M  V30 37 O 0.866025 -2.5 0 0
M  V30 38 O 2.59808 -1.5 0 0
M  V30 39 O 2.59808 0.5 0 0
M  V30 40 O 1.73205 3 0 0
M  V30 41 O 1.73205 5 0 0
M  V30 42 O -8.43769e-15 6 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 22
M  V30 7 2 5 6
M  V30 8 1 6 14
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 10
M  V30 12 1 8 9
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 2 12 13
M  V30 16 1 12 15
M  V30 17 1 13 14
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 18 21
M  V30 24 2 19 20
M  V30 25 1 22 23
M  V30 26 1 23 28
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 1 24 42
M  V30 30 1 25 26
M  V30 31 1 25 41
M  V30 32 1 26 27
M  V30 33 1 26 40
M  V30 34 1 27 28
M  V30 35 1 27 29
M  V30 36 1 29 30
M  V30 37 1 30 31
M  V30 38 1 31 36
M  V30 39 1 31 32
M  V30 40 1 32 33
M  V30 41 1 32 39
M  V30 42 1 33 34
M  V30 43 1 33 38
M  V30 44 1 34 35
M  V30 45 1 34 37
M  V30 46 1 35 36
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