CAS号:129025-96-3-橙黄决明素-6-葡萄糖苷 - Aurantio-obtusin beta-D-glucoside-科华智慧

1. 主信息

英文名:	Aurantio-obtusin beta-D-glucoside
中文名:	橙黄决明素-6-葡萄糖苷
CAS编号:	129025-96-3
化学分子式：	C₂₃H₂₄O₁₂
化学分子量：	492.4 g/mol
SMILES：	CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)OC)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	10mg	HPLC≥98%	1792	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 59 62 0 1 0 0 0 0 0999 V2000 -3.5267 -0.0880 -0.7637 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 0.8106 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2188 -0.8125 0.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4551 -2.1334 -1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8699 -0.4220 2.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -0.9958 -3.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 3.1020 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 3.2836 -0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 1.1730 -1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -2.2689 1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 2.1560 -0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 -0.9393 -0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 -1.1247 0.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7409 -1.0489 -0.9853 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9258 -0.1347 1.2207 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2727 -1.1201 -1.4115 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5092 -0.2335 0.6543 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1116 -0.9290 -2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.8973 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 -0.1077 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 -0.1827 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 1.0489 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 2.0513 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 2.1303 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 -0.0071 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 -1.1638 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -1.2561 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 1.1416 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 0.0678 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 -2.2455 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 -2.1667 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -1.0125 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 -3.3316 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 3.6889 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 2.1732 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 -2.1445 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 -0.1203 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 0.8872 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -2.0896 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 -1.2050 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 0.0504 -3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 -1.7062 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7919 -1.4493 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0484 -2.9618 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 -1.3269 2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -1.0727 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 -0.3064 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -3.1498 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 3.2372 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 -4.1598 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5821 -3.7096 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0072 -3.0383 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 4.7615 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 3.5588 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 3.2715 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.1046 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9543 1.8461 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 2.4065 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 3.0810 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 18 1 0 0 0 0 6 47 1 0 0 0 0 7 23 1 0 0 0 0 7 34 1 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 9 29 1 0 0 0 0 9 35 1 0 0 0 0 10 27 2 0 0 0 0 11 28 2 0 0 0 0 12 32 1 0 0 0 0 12 56 1 0 0 0 0 13 14 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 18 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 29 32 2 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

4.2 InChl

InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1

4.3 InChlKey

LQYQYAJWKXDTHR-PHVGODQESA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)OC)O

4.5 lsomeric SMILES

CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)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 35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 6 0 0
M  V30 2 C -5.19615 5 0 0
M  V30 3 C -4.33013 4.5 0 0
M  V30 4 C -4.33013 3.5 0 0
M  V30 5 C -5.19615 3 0 0
M  V30 6 C -6.06218 3.5 0 0
M  V30 7 C -6.06218 4.5 0 0
M  V30 8 O -6.9282 5 0 0
M  V30 9 O -6.9282 3 0 0
M  V30 10 C -6.9282 2 0 0
M  V30 11 C -5.19615 2 0 0
M  V30 12 O -6.06218 1.5 0 0
M  V30 13 C -4.33013 1.5 0 0
M  V30 14 C -4.33013 0.5 0 0
M  V30 15 C -3.4641 -9.99201e-16 0 0
M  V30 16 C -2.59808 0.5 0 0
M  V30 17 C -2.59808 1.5 0 0
M  V30 18 C -3.4641 2 0 0
M  V30 19 C -3.4641 3 0 0
M  V30 20 O -2.59808 3.5 0 0
M  V30 21 O -1.73205 -4.996e-16 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 C -2.35325e-15 2 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 C 0.866025 0.5 0 0
M  V30 27 O 0 -0 0 0
M  V30 28 C 1.73205 1.16573e-15 0 0
M  V30 29 O 2.59808 0.5 0 0
M  V30 30 O 1.73205 2 0 0
M  V30 31 O -3.52987e-15 3 0 0
M  V30 32 O -1.73205 2 0 0
M  V30 33 O -3.4641 -1 0 0
M  V30 34 C -4.33013 -1.5 0 0
M  V30 35 O -5.19615 -1.05471e-15 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 19
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 11
M  V30 9 2 6 7
M  V30 10 1 6 9
M  V30 11 1 7 8
M  V30 12 1 9 10
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 35
M  V30 19 2 15 16
M  V30 20 1 15 33
M  V30 21 1 16 17
M  V30 22 1 16 21
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 2 19 20
M  V30 26 1 21 22
M  V30 27 1 22 27
M  V30 28 1 22 23
M  V30 29 1 23 24
M  V30 30 1 23 32
M  V30 31 1 24 25
M  V30 32 1 24 31
M  V30 33 1 25 26
M  V30 34 1 25 30
M  V30 35 1 26 27
M  V30 36 1 26 28
M  V30 37 1 28 29
M  V30 38 1 33 34
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
钝叶决明	Obtuseleaf Senna Equivalent plant: Cassia tora	Cassia obtusifolia

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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