CAS号:19625-17-3-当归醇A - Angelol A-科华智慧

1. 主信息

英文名:	Angelol A
中文名:	当归醇A
CAS编号:	19625-17-3
化学分子式：	C₂₀H₂₄O₇
化学分子量：	376.4 g/mol
SMILES：	CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O
来源：	-
结构类型：	-
其它名称或标识：	((1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl) (Z)-2-methylbut-2-enoate angelol-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	5mg	HPLC≥98%	1536	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 52 0 1 0 0 0 0 0999 V2000 2.9606 -0.3220 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -0.2262 2.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -0.3670 -2.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -2.9481 -0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8901 0.0761 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 1.9332 -0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6441 1.5347 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.1018 0.2923 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4792 -0.5063 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 -0.8249 -0.7119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8003 -0.5891 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -2.0161 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 0.2470 2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6785 -1.6661 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 0.7230 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 0.9618 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 -1.4368 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 -0.1238 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 0.7901 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 2.3046 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 0.4020 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5107 2.4857 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4421 1.3521 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 -3.9871 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1827 -0.5890 -2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 0.9651 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 1.9292 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 0.9658 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -1.8907 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -2.2962 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -2.3311 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -2.6016 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 0.0186 2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2706 0.0011 3.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 1.3289 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 1.5638 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -0.5249 3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -0.7789 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -2.2208 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 3.1528 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 3.4849 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 -3.9488 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -3.9900 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -4.9380 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -1.5561 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -0.2288 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2362 -0.7490 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0504 0.7051 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 2.9298 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5909 1.6219 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 1.9872 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 19 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C20H24O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18+/m1/s1

4.3 InChlKey

GFMYIOGFYYHKLA-PWZGUCPHSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)O[C@@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 -3.5 0 0
M  V30 2 C 0.866025 -4.5 0 0
M  V30 3 C 1.73205 -5 0 0
M  V30 4 C 1.73205 -6 0 0
M  V30 5 C 2.59808 -4.5 0 0
M  V30 6 O 3.4641 -5 0 0
M  V30 7 O 2.59808 -3.5 0 0
M  V30 8 C 3.4641 -3 0 0
M  V30 9 C 3.4641 -2 0 0
M  V30 10 C 2.59808 -1.5 0 0
M  V30 11 C 2.59808 -0.5 0 0
M  V30 12 C 1.73205 -2.22045e-16 0 0
M  V30 13 C 0.866025 -0.5 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C 1.73205 -2 0 0
M  V30 16 C 1.65736e-15 -2 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 O -1.73205 -6.66134e-16 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 O 3.4641 -4.44089e-16 0 0
M  V30 22 C 3.4641 1 0 0
M  V30 23 O 4.33013 -1.5 0 0
M  V30 24 C 4.33013 -3.5 0 0
M  V30 25 C 4.83013 -4.36603 0 0
M  V30 26 C 3.83013 -4.36603 0 0
M  V30 27 O 5.19615 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 24
M  V30 10 1 9 10
M  V30 11 1 9 23
M  V30 12 1 10 15
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 21
M  V30 16 2 12 13
M  V30 17 1 13 20
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 18 20
M  V30 25 1 21 22
M  V30 26 1 24 25
M  V30 27 1 24 26
M  V30 28 1 24 27
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