CAS号:64032-49-1-决明酮-8-O-β-D-葡萄糖苷 - Torachrysone 8-O-Glucoside-科华智慧

1. 主信息

英文名:	Torachrysone 8-O-Glucoside
中文名:	决明酮-8-O-β-D-葡萄糖苷
CAS编号:	64032-49-1
化学分子式：	C₂₀H₂₄O₉
化学分子量：	408.4 g/mol
SMILES：	CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)OC
来源：	药用大黄
结构类型：	其他化合物
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≥98%	2080	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 53 55 0 1 0 0 0 0 0999 V2000 -1.7752 -0.2877 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 0.2833 -1.3559 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 -2.0001 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 -1.3143 1.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 -0.0702 -2.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 0.1521 3.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -1.7036 -1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 4.5861 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -3.1518 -1.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2117 -0.9334 -0.7339 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9644 -1.3253 0.7229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8955 -0.6926 -1.4733 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9913 -0.3502 1.3901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9681 0.2229 -0.6741 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6380 -0.7867 2.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 1.0574 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 0.5408 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 1.4106 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 2.4101 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 -0.8191 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -1.3144 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 3.2656 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 2.7705 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 0.8949 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -0.4588 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -0.9607 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 -2.7298 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -3.7221 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 5.0265 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8581 -0.0495 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.3490 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -1.6472 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 0.6600 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 1.2243 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -1.7668 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 -0.8277 3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 -2.1368 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 -0.4081 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6047 0.7796 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 2.7637 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 0.1853 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 3.4531 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 1.5603 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 -1.6934 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 -1.4204 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9473 -0.1526 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 -2.5877 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -3.2105 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9498 -4.1998 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -4.4702 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 4.9078 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 6.0992 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 4.5442 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 37 1 0 0 0 0 4 11 1 0 0 0 0 4 38 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

4.2 InChl

InChI=1S/C20H24O9/c1-8-4-10-5-11(27-3)6-12(15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1

4.3 InChlKey

GHKWPHRULCFTBB-CZNQJBLBSA-N

4.4 Canonical SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)OC

4.5 lsomeric SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 -3 0 0
M  V30 2 C -4.33013 -2.5 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -3.4641 -1 0 0
M  V30 5 C -3.4641 1.33227e-15 0 0
M  V30 6 C -2.59808 0.5 0 0
M  V30 7 C -1.73205 -2.22045e-16 0 0
M  V30 8 C -1.73205 -1 0 0
M  V30 9 C -2.59808 -1.5 0 0
M  V30 10 C -2.59808 -2.5 0 0
M  V30 11 C -3.4641 -3 0 0
M  V30 12 C -3.4641 -4 0 0
M  V30 13 O -4.33013 -4.5 0 0
M  V30 14 C -2.59808 -4.5 0 0
M  V30 15 O -1.73205 -3 0 0
M  V30 16 O -0.866025 -1.5 0 0
M  V30 17 C -4.996e-16 -1 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 C 1.73205 -1 0 0
M  V30 20 C 1.73205 -1.55431e-15 0 0
M  V30 21 C 0.866025 0.5 0 0
M  V30 22 O 0 0 0 0
M  V30 23 C 0.866025 1.5 0 0
M  V30 24 O 1.73205 2 0 0
M  V30 25 O 2.59808 0.5 0 0
M  V30 26 O 2.59808 -1.5 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 C -3.4641 2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 28
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 16
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 15
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 12 14
M  V30 19 1 16 17
M  V30 20 1 17 22
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 18 27
M  V30 24 1 19 20
M  V30 25 1 19 26
M  V30 26 1 20 21
M  V30 27 1 20 25
M  V30 28 1 21 22
M  V30 29 1 21 23
M  V30 30 1 23 24
M  V30 31 1 28 29
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