CAS号:54944-38-6-大黄酚-1-O-β-龙胆二糖苷 - Chrysophanol-1-O-|A-gentiobioside-科华智慧

1. 主信息

英文名:	Chrysophanol-1-O-\|A-gentiobioside
中文名:	大黄酚-1-O-β-龙胆二糖苷
CAS编号:	54944-38-6
化学分子式：	C₂₇H₃₀O₁₄
化学分子量：	578.5 g/mol
SMILES：	CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=CC=C5O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥96%	2400	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 71 75 0 1 0 0 0 0 0999 V2000 -2.0983 1.0040 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -2.3637 1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 -1.7498 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5549 -0.2059 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 2.8571 -0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4444 1.4189 -2.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 3.6906 -1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8712 -4.4358 -0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -5.8730 -0.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -5.5494 1.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -2.1870 1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 1.3217 -2.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 1.8323 1.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -0.2326 -3.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 0.4264 0.8511 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3525 0.2930 -0.2360 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6310 1.6456 -0.8918 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3327 2.3342 -1.3128 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5577 -3.9092 -0.1769 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6237 -2.8293 0.9030 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6100 -5.0397 0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7296 -4.4907 0.7154 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3081 2.3302 -0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5164 -3.3939 1.7614 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9042 -0.9290 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -2.7497 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 2.9424 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 2.2779 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 3.7370 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 2.4114 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 3.8703 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 1.4386 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 3.2099 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 0.7417 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 1.7150 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 0.8750 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 4.7199 3.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 -0.0575 -2.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 0.2089 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 -0.7193 -2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 -0.5865 -1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 1.0572 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -0.4215 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 2.2891 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 1.8553 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 -3.4738 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -3.2307 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -5.6855 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -4.1121 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 2.9664 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -3.8054 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -1.4168 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 -0.7745 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -3.4771 2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -1.9389 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8383 0.4196 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 0.8662 -2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 4.1344 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 -4.8268 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -5.3222 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -5.8926 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 -1.7714 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 4.2815 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 3.3234 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 5.7537 3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 4.7058 3.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 4.3580 4.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 0.2956 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 -1.3418 -3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 -1.1033 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 0.2575 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 56 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 17 1 0 0 0 0 6 57 1 0 0 0 0 7 18 1 0 0 0 0 7 58 1 0 0 0 0 8 19 1 0 0 0 0 8 59 1 0 0 0 0 9 21 1 0 0 0 0 9 60 1 0 0 0 0 10 22 1 0 0 0 0 10 61 1 0 0 0 0 11 26 1 0 0 0 0 11 62 1 0 0 0 0 12 32 2 0 0 0 0 13 35 2 0 0 0 0 14 38 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 42 1 0 0 0 0 16 17 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 23 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 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 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 37 1 0 0 0 0 32 34 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 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 2 0 0 0 0 39 41 2 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

8-hydroxy-3-methyl-1-[(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]oxyanthracene-9,10-dione

4.2 InChl

InChI=1S/C27H30O14/c1-9-5-11-17(21(33)16-10(18(11)30)3-2-4-12(16)29)13(6-9)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1

4.3 InChlKey

FKODDFZWQVWOAW-ONMHTNRHSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=CC=C5O

4.5 lsomeric SMILES

CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=CC=C5O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 5.5 0 0
M  V30 2 C -0.866025 4.5 0 0
M  V30 3 C -3.46133e-15 4 0 0
M  V30 4 C -2.596e-15 3 0 0
M  V30 5 C -0.866025 2.5 0 0
M  V30 6 C -1.73205 3 0 0
M  V30 7 C -1.73205 4 0 0
M  V30 8 O -2.59808 2.5 0 0
M  V30 9 C -3.4641 3 0 0
M  V30 10 C -3.4641 4 0 0
M  V30 11 C -4.33013 4.5 0 0
M  V30 12 C -5.19615 4 0 0
M  V30 13 C -5.19615 3 0 0
M  V30 14 O -4.33013 2.5 0 0
M  V30 15 C -6.06218 2.5 0 0
M  V30 16 O -6.06218 1.5 0 0
M  V30 17 C -6.9282 1 0 0
M  V30 18 C -7.79423 1.5 0 0
M  V30 19 C -8.66025 1 0 0
M  V30 20 C -8.66025 -8.27116e-15 0 0
M  V30 21 C -7.79423 -0.5 0 0
M  V30 22 O -6.9282 -8.10463e-15 0 0
M  V30 23 C -7.79423 -1.5 0 0
M  V30 24 O -8.66025 -2 0 0
M  V30 25 O -9.52628 -0.5 0 0
M  V30 26 O -9.52628 1.5 0 0
M  V30 27 O -7.79423 2.5 0 0
M  V30 28 O -6.06218 4.5 0 0
M  V30 29 O -4.33013 5.5 0 0
M  V30 30 O -2.59808 4.5 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 O -1.73205 1 0 0
M  V30 33 C -1.30942e-15 1 0 0
M  V30 34 C 0.866025 1.5 0 0
M  V30 35 C 0.866025 2.5 0 0
M  V30 36 O 1.73205 3 0 0
M  V30 37 C 1.73205 1 0 0
M  V30 38 C 1.73205 2.38698e-15 0 0
M  V30 39 C 0.866025 -0.5 0 0
M  V30 40 C 0 -0 0 0
M  V30 41 O -0.866025 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 35
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 31
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 10 30
M  V30 16 1 11 12
M  V30 17 1 11 29
M  V30 18 1 12 13
M  V30 19 1 12 28
M  V30 20 1 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 17 22
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 18 27
M  V30 28 1 19 20
M  V30 29 1 19 26
M  V30 30 1 20 21
M  V30 31 1 20 25
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
M  V30 35 2 31 32
M  V30 36 1 31 33
M  V30 37 1 33 40
M  V30 38 2 33 34
M  V30 39 1 34 35
M  V30 40 1 34 37
M  V30 41 2 35 36
M  V30 42 2 37 38
M  V30 43 1 38 39
M  V30 44 2 39 40
M  V30 45 1 40 41
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