CAS号:53452-12-3-- - Linaroside-科华智慧

1. 主信息

英文名:	Linaroside
中文名:	-
CAS编号:	53452-12-3
化学分子式：	C₂₃H₂₄O₁₁
化学分子量：	476.4 g/mol
SMILES：	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)OC)O
来源：	-
结构类型：	-
其它名称或标识：	linaroside

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%	2160	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 58 61 0 1 0 0 0 0 0999 V2000 -3.3992 -0.4939 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 0.4822 1.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3491 -2.6420 1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4869 -3.4035 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 -1.5485 2.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -0.8604 -3.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 0.1863 0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 3.0449 0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 4.2051 -0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 3.9449 -1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 -2.6463 0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0324 -2.4107 0.7209 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1361 -2.1800 -0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4238 -1.1982 1.4258 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8060 -1.6759 -1.3519 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1499 -0.7284 0.7236 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9175 -1.3272 -2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 1.0627 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 2.3549 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 0.3509 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 0.9344 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 2.2252 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 2.9413 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 2.8168 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 0.7378 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 1.9708 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -0.1491 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 3.8469 1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 0.3936 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -1.5356 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 -0.4448 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 -2.3741 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4828 -1.8287 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3287 -4.0513 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 -3.3159 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 -1.4609 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 -0.3845 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 -2.4332 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 -1.4906 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 -0.5303 -3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -2.1971 -3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7123 -3.4082 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 -4.0457 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -2.2719 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 -0.0928 -2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 -0.6485 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 2.3948 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 4.5011 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 4.3362 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 4.6181 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 3.2261 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 1.4648 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -1.9865 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6349 -0.0149 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 -3.4390 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9158 -4.3392 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7086 -4.3986 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2995 -4.5487 0.3242 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 42 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 45 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 19 1 0 0 0 0 8 28 1 0 0 0 0 9 23 1 0 0 0 0 9 48 1 0 0 0 0 10 24 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 46 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 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-14(32-13)8-15(22(31-2)19(17)27)33-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1

4.3 InChlKey

JNNRILAYMZYEQB-FZFRBNDOSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)OC)O

4.5 lsomeric SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)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 9.52628 -0.5 0 0
M  V30 2 O 8.66025 3.55271e-15 0 0
M  V30 3 C 7.79423 -0.5 0 0
M  V30 4 C 7.79423 -1.5 0 0
M  V30 5 C 6.9282 -2 0 0
M  V30 6 C 6.06218 -1.5 0 0
M  V30 7 C 6.06218 -0.5 0 0
M  V30 8 C 6.9282 3.9968e-15 0 0
M  V30 9 C 5.19615 -2 0 0
M  V30 10 C 5.19615 -3 0 0
M  V30 11 C 4.33013 -3.5 0 0
M  V30 12 O 4.33013 -4.5 0 0
M  V30 13 C 3.4641 -3 0 0
M  V30 14 C 2.59808 -3.5 0 0
M  V30 15 C 1.73205 -3 0 0
M  V30 16 C 1.73205 -2 0 0
M  V30 17 C 2.59808 -1.5 0 0
M  V30 18 C 3.4641 -2 0 0
M  V30 19 O 4.33013 -1.5 0 0
M  V30 20 O 0.866025 -1.5 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 1.73205 -3.21965e-15 0 0
M  V30 23 C 1.73205 1 0 0
M  V30 24 C 0.866025 1.5 0 0
M  V30 25 C 1.11022e-15 1 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 O -0.866025 2.5 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 2.59808 -0.5 0 0
M  V30 32 O 0.866025 -3.5 0 0
M  V30 33 C 0.866025 -4.5 0 0
M  V30 34 O 2.59808 -4.5 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 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 19
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 34
M  V30 19 2 15 16
M  V30 20 1 15 32
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
M  V30 37 1 32 33
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