CAS号:185145-33-9-白杨素6-C-阿拉伯糖8-C-葡萄糖苷 - Chrysin 6-C-arabinoside 8-C-glucoside-科华智慧

1. 主信息

英文名:	Chrysin 6-C-arabinoside 8-C-glucoside
中文名:	白杨素6-C-阿拉伯糖8-C-葡萄糖苷
CAS编号:	185145-33-9
化学分子式：	C₂₆H₂₈O₁₃
化学分子量：	548.5 g/mol
SMILES：	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O
来源：	-
结构类型：	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	5mg	HPLC≥90%	3040	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 67 71 0 1 0 0 0 0 0999 V2000 -1.7560 1.4222 0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 0.3832 1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 2.7089 -1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 3.8676 -2.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 4.4110 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -1.7346 -1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -0.7802 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7931 0.0003 -1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 1.6350 0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 2.0189 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 1.6089 3.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -3.1097 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -4.3470 -0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 1.7028 0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6527 2.2984 -1.0705 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5866 3.5116 -1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8739 3.2049 -0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5605 2.5912 1.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3080 0.4095 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 -0.7019 0.6032 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6529 -0.5454 -0.7498 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4289 -0.7456 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1558 -0.3405 -0.5334 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6948 0.4413 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4235 0.7641 0.4864 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3433 -0.8122 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 2.1755 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 0.4993 1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.9691 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -1.9964 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -3.2707 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 -1.9788 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -3.1825 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 -1.8302 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6954 -2.4371 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -1.0830 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 -2.2970 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7573 -0.9428 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6082 -1.5499 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 2.4144 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.5490 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 4.3864 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 2.5250 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 3.3027 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 -1.6221 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 0.2879 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 -1.2805 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 0.8420 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 1.4128 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4866 3.0306 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 1.3365 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -0.4105 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 3.3693 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 3.1036 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 5.0162 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 -2.4831 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7419 0.1109 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 1.5491 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 2.7020 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 -4.1073 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2836 1.3433 3.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -3.8883 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 -3.0189 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 -0.6033 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7400 -2.7683 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1708 -0.3606 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6842 -1.4403 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 53 1 0 0 0 0 4 16 1 0 0 0 0 4 54 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 21 1 0 0 0 0 6 56 1 0 0 0 0 7 26 1 0 0 0 0 7 32 1 0 0 0 0 8 23 1 0 0 0 0 8 57 1 0 0 0 0 9 24 1 0 0 0 0 9 58 1 0 0 0 0 10 25 1 0 0 0 0 10 59 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 29 1 0 0 0 0 12 62 1 0 0 0 0 13 31 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 27 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 26 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-phenyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C26H28O13/c27-7-13-18(31)21(34)23(36)26(39-13)16-20(33)15(25-22(35)17(30)11(29)8-37-25)19(32)14-10(28)6-12(38-24(14)16)9-4-2-1-3-5-9/h1-6,11,13,17-18,21-23,25-27,29-36H,7-8H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1

4.3 InChlKey

NZZNHGSHLAHPCG-VYUBKLCTSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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 39 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 5 0 0
M  V30 2 C 4.33013 4.5 0 0
M  V30 3 C 4.33013 3.5 0 0
M  V30 4 C 3.4641 3 0 0
M  V30 5 C 2.59808 3.5 0 0
M  V30 6 O 2.59808 4.5 0 0
M  V30 7 C 1.73205 3 0 0
M  V30 8 C 1.73205 2 0 0
M  V30 9 C 0.866025 1.5 0 0
M  V30 10 C 1.95164e-15 2 0 0
M  V30 11 C 2.76093e-15 3 0 0
M  V30 12 C 0.866025 3.5 0 0
M  V30 13 O 0.866025 4.5 0 0
M  V30 14 C -0.866025 3.5 0 0
M  V30 15 O -0.866025 4.5 0 0
M  V30 16 C -1.73205 3 0 0
M  V30 17 C -1.73205 2 0 0
M  V30 18 O -0.866025 1.5 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -2.59808 0.5 0 0
M  V30 21 C -3.4641 3.4972e-15 0 0
M  V30 22 C -4.33013 0.5 0 0
M  V30 23 C -4.33013 1.5 0 0
M  V30 24 C -3.4641 2 0 0
M  V30 25 C 0.866025 0.5 0 0
M  V30 26 C 1.73205 -7.49401e-16 0 0
M  V30 27 C 1.73205 -1 0 0
M  V30 28 C 0.866025 -1.5 0 0
M  V30 29 C -2.54177e-16 -1 0 0
M  V30 30 O 0 -0 0 0
M  V30 31 C -0.866025 -1.5 0 0
M  V30 32 O -1.73205 -1 0 0
M  V30 33 O 0.866025 -2.5 0 0
M  V30 34 O 2.59808 -1.5 0 0
M  V30 35 O 2.59808 0.5 0 0
M  V30 36 O 2.59808 1.5 0 0
M  V30 37 O 3.4641 2 0 0
M  V30 38 O 5.19615 3 0 0
M  V30 39 O 5.19615 5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 39
M  V30 5 1 3 4
M  V30 6 1 3 38
M  V30 7 1 4 5
M  V30 8 1 4 37
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 12
M  V30 12 2 7 8
M  V30 13 1 8 9
M  V30 14 1 8 36
M  V30 15 2 9 10
M  V30 16 1 9 25
M  V30 17 1 10 18
M  V30 18 1 10 11
M  V30 19 2 11 12
M  V30 20 1 11 14
M  V30 21 1 12 13
M  V30 22 2 14 15
M  V30 23 1 14 16
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 1 17 19
M  V30 27 1 19 24
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 22 23
M  V30 32 2 23 24
M  V30 33 1 25 30
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 26 35
M  V30 37 1 27 28
M  V30 38 1 27 34
M  V30 39 1 28 29
M  V30 40 1 28 33
M  V30 41 1 29 30
M  V30 42 1 29 31
M  V30 43 1 31 32
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