CAS号:57396-78-8-木蝴蝶苷A - Oroxin A-科华智慧

1. 主信息

英文名:	Oroxin A
中文名:	木蝴蝶苷A
CAS编号:	57396-78-8
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
来源：	木蝴蝶
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	oroxin A

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%	430	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 51 54 0 1 0 0 0 0 0999 V2000 -3.0743 0.0180 -0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 0.7527 1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3782 -1.6287 1.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6678 -2.4095 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 -1.0526 2.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -0.3538 -3.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -0.3592 0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 3.3340 0.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 4.0986 -0.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 3.3889 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0403 -1.6238 0.6961 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0957 -1.3054 -0.7983 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2171 -0.5819 1.4537 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6934 -1.0325 -1.3477 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8762 -0.3255 0.7661 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7344 -0.5980 -2.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 1.1351 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 0.2115 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 2.4360 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 0.5919 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 1.8918 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 2.8195 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 2.2662 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -0.0121 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 1.2065 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -1.1073 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 -0.8207 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 -2.4351 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8013 -1.8553 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 -3.4696 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -3.1797 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 -2.6310 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7493 -0.4399 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 0.3508 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -1.9282 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 -1.2250 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -1.3702 -3.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 0.3288 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 -2.2897 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 -3.1806 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 -1.8825 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 0.3278 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -0.7988 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 1.4718 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 4.1797 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 4.2423 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2304 0.1955 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -2.6893 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8539 -1.6305 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 -4.5008 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 -3.9852 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 19 1 0 0 0 0 8 45 1 0 0 0 0 9 22 1 0 0 0 0 9 46 1 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/t14-,17-,19+,20-,21-/m1/s1

4.3 InChlKey

IPQKDIRUZHOIOM-IAAKTDFRSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=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)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -0.5 0 0
M  V30 2 C 6.06218 -1.5 0 0
M  V30 3 C 5.19615 -2 0 0
M  V30 4 C 4.33013 -1.5 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 5.19615 -3.10862e-15 0 0
M  V30 7 C 3.4641 -2 0 0
M  V30 8 C 3.4641 -3 0 0
M  V30 9 C 2.59808 -3.5 0 0
M  V30 10 O 2.59808 -4.5 0 0
M  V30 11 C 1.73205 -3 0 0
M  V30 12 C 0.866025 -3.5 0 0
M  V30 13 C -4.44089e-16 -3 0 0
M  V30 14 C -5.55112e-16 -2 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 1.73205 -2 0 0
M  V30 17 O 2.59808 -1.5 0 0
M  V30 18 O -0.866025 -1.5 0 0
M  V30 19 C -0.866025 -0.5 0 0
M  V30 20 C -1.73205 -7.77156e-16 0 0
M  V30 21 C -1.73205 1 0 0
M  V30 22 C -0.866025 1.5 0 0
M  V30 23 C -6.66134e-16 1 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 O 0.866025 2.5 0 0
M  V30 27 O -0.866025 2.5 0 0
M  V30 28 O -2.59808 1.5 0 0
M  V30 29 O -2.59808 -0.5 0 0
M  V30 30 O -0.866025 -3.5 0 0
M  V30 31 O 0.866025 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 1 7 17
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 31
M  V30 17 2 13 14
M  V30 18 1 13 30
M  V30 19 1 14 15
M  V30 20 1 14 18
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
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
黄精	Rhizome of Fragrant Solomonseal	Rhizoma Polygoti
木蝴蝶	Indian Trumpetflower Seed	Semen Oroxyli
牛乳	Cow Milk	Bos taurus domesticus, Bubalus bubalis

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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