CAS号:17429-69-5-异鼠李素-3-O-龙胆二糖苷

1. 主信息

英文名:	Astragaloside
中文名:	异鼠李素-3-O-龙胆二糖苷
CAS编号:	17429-69-5
化学分子式：	C₂₈H₃₂O₁₇
化学分子量：	640.5 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	400	2-8℃	现货	-
科华智慧	20mg	98%	256	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 77 81 0 1 0 0 0 0 0999 V2000 0.0887 1.3943 0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 -0.7181 0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 1.0547 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 3.8463 2.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 5.4818 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 1.5390 -1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8678 2.1200 -1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 4.2504 -0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7756 0.0230 -1.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4836 -1.6228 0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 -2.4945 3.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -1.8184 -0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 2.0146 -0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 1.2036 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4515 -3.4516 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 -2.8843 0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 -2.4154 -2.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 1.8875 1.2206 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0557 3.3424 0.9778 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1692 4.2066 0.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7791 0.7396 -0.8229 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0447 3.5695 -0.4017 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1869 0.1602 -0.6831 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9995 0.6286 0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1542 -1.2216 -0.0297 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3106 -1.1989 1.2471 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3139 2.0952 -0.1007 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8623 0.9838 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1666 -2.5910 1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 0.5161 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 -0.7712 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 0.8619 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 -0.2557 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -1.2037 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -1.5431 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4194 -0.0346 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 -2.6196 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -1.8469 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 -0.9697 -2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2089 -1.1129 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 -2.4029 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -2.2559 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -1.3790 -2.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -2.0220 -1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -3.0853 1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 1.8036 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 3.4199 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 4.3957 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 0.2409 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 3.6804 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8373 0.8421 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 1.2904 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7530 -1.9553 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 -0.5435 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 2.0172 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 1.2956 2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -0.0496 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -3.0124 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 -3.2694 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 3.7802 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 5.3495 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3440 2.5825 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 4.1580 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2093 -0.5645 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8435 -0.9854 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -3.3908 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9411 -3.6254 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 -1.9967 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -0.4764 -3.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2407 -0.9422 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -1.1912 -3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 1.8706 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3370 -3.1213 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -2.1631 -3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 -3.7356 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -2.1408 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9324 -3.6147 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 60 1 0 0 0 0 5 20 1 0 0 0 0 5 61 1 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 7 21 1 0 0 0 0 7 62 1 0 0 0 0 8 22 1 0 0 0 0 8 63 1 0 0 0 0 9 23 1 0 0 0 0 9 64 1 0 0 0 0 10 25 1 0 0 0 0 10 65 1 0 0 0 0 11 29 1 0 0 0 0 11 66 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 32 2 0 0 0 0 14 36 1 0 0 0 0 14 72 1 0 0 0 0 15 41 1 0 0 0 0 15 73 1 0 0 0 0 16 42 1 0 0 0 0 16 45 1 0 0 0 0 17 44 1 0 0 0 0 17 74 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 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 29 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 37 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 67 1 0 0 0 0 38 42 1 0 0 0 0 38 68 1 0 0 0 0 39 43 2 0 0 0 0 39 69 1 0 0 0 0 40 41 2 0 0 0 0 40 70 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 71 1 0 0 0 0 45 75 1 0 0 0 0 45 76 1 0 0 0 0 45 77 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-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1

4.3 InChlKey

GPZLFWVUSQREQH-QDYVESOYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[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 45 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.2583 1.5 0 0
M  V30 2 O 10.3923 2 0 0
M  V30 3 C 9.52628 1.5 0 0
M  V30 4 C 9.52628 0.5 0 0
M  V30 5 C 8.66025 -1.28786e-14 0 0
M  V30 6 C 7.79423 0.5 0 0
M  V30 7 C 7.79423 1.5 0 0
M  V30 8 C 8.66025 2 0 0
M  V30 9 C 6.9282 2 0 0
M  V30 10 C 6.06218 1.5 0 0
M  V30 11 C 5.19615 2 0 0
M  V30 12 O 4.33013 1.5 0 0
M  V30 13 C 5.19615 3 0 0
M  V30 14 C 4.33013 3.5 0 0
M  V30 15 C 4.33013 4.5 0 0
M  V30 16 C 5.19615 5 0 0
M  V30 17 C 6.06218 4.5 0 0
M  V30 18 C 6.06218 3.5 0 0
M  V30 19 O 6.9282 3 0 0
M  V30 20 O 5.19615 6 0 0
M  V30 21 O 3.4641 3 0 0
M  V30 22 O 6.06218 0.5 0 0
M  V30 23 C 5.19615 -1.02141e-14 0 0
M  V30 24 C 5.19615 -1 0 0
M  V30 25 C 4.33013 -1.5 0 0
M  V30 26 C 3.4641 -1 0 0
M  V30 27 C 3.4641 -7.54952e-15 0 0
M  V30 28 O 4.33013 0.5 0 0
M  V30 29 C 2.59808 0.5 0 0
M  V30 30 O 1.73205 -4.21885e-15 0 0
M  V30 31 C 0.866025 0.5 0 0
M  V30 32 C 0.866025 1.5 0 0
M  V30 33 C 7.66054e-15 2 0 0
M  V30 34 C -0.866025 1.5 0 0
M  V30 35 C -0.866025 0.5 0 0
M  V30 36 O -0 -0 0 0
M  V30 37 C -1.73205 4.88498e-15 0 0
M  V30 38 O -2.59808 0.5 0 0
M  V30 39 O -1.73205 2 0 0
M  V30 40 O 9.76996e-15 3 0 0
M  V30 41 O 1.73205 2 0 0
M  V30 42 O 2.59808 -1.5 0 0
M  V30 43 O 4.33013 -2.5 0 0
M  V30 44 O 6.06218 -1.5 0 0
M  V30 45 O 10.3923 -1.24345e-14 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 45
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 22
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 21
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 20
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 22 23
M  V30 27 1 23 28
M  V30 28 1 23 24
M  V30 29 1 24 25
M  V30 30 1 24 44
M  V30 31 1 25 26
M  V30 32 1 25 43
M  V30 33 1 26 27
M  V30 34 1 26 42
M  V30 35 1 27 28
M  V30 36 1 27 29
M  V30 37 1 29 30
M  V30 38 1 30 31
M  V30 39 1 31 36
M  V30 40 1 31 32
M  V30 41 1 32 33
M  V30 42 1 32 41
M  V30 43 1 33 34
M  V30 44 1 33 40
M  V30 45 1 34 35
M  V30 46 1 34 39
M  V30 47 1 35 36
M  V30 48 1 35 37
M  V30 49 1 37 38
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