CAS号:2643-85-8-水合氧化前胡内酯 - Oxypeucedanin hydrate-科华智慧

1. 主信息

英文名:	Oxypeucedanin hydrate
中文名:	水合氧化前胡内酯
CAS编号:	2643-85-8
化学分子式：	C₁₆H₁₆O₆
化学分子量：	304.29 g/mol
SMILES：	CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O
来源：	白芷宽叶羌活拐芹川明参岩风
结构类型：	香豆素类
其它名称或标识：	aviprin

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	20mg	HPLC≥98%	410	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 38 40 0 1 0 0 0 0 0999 V2000 0.8609 -0.1610 0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -0.3032 -1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -0.6168 1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -3.4293 -0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 1.1809 -0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 3.3909 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 0.8027 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 0.4924 0.5606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8280 0.1379 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 2.0486 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 0.9965 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -0.4696 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.8074 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 0.5283 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 -2.0909 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 0.1828 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 -1.1323 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 -3.0568 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 1.9273 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -4.0049 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 2.8602 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 2.5236 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 1.3385 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -0.7450 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 0.9700 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 2.9212 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 1.8871 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 2.2853 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 1.2032 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 1.8250 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9460 0.0909 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 -1.0732 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -1.4119 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 -1.3921 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 -3.2428 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 2.2150 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -5.0771 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 3.9039 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 33 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1

4.3 InChlKey

PEWFWDOPJISUOK-CYBMUJFWSA-N

4.4 Canonical SMILES

CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O

4.5 lsomeric SMILES

CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.914969 -4.80902 0 0
M  V30 2 C -0.0850311 -4.80902 0 0
M  V30 3 C 0.414969 -3.94299 0 0
M  V30 4 C -0.951057 -4.30902 0 0
M  V30 5 C -0.951057 -3.30902 0 0
M  V30 6 O -1.81708 -2.80902 0 0
M  V30 7 C -1.81708 -1.80902 0 0
M  V30 8 C -2.68311 -1.30902 0 0
M  V30 9 C -3.54913 -1.80902 0 0
M  V30 10 C -4.41516 -1.30902 0 0
M  V30 11 C -4.41516 -0.309017 0 0
M  V30 12 O -5.28118 0.190983 0 0
M  V30 13 O -3.54913 0.190983 0 0
M  V30 14 C -2.68311 -0.309017 0 0
M  V30 15 C -1.81708 0.190983 0 0
M  V30 16 C -0.951057 -0.309017 0 0
M  V30 17 C -0.951057 -1.30902 0 0
M  V30 18 C -1.91513e-15 -1.61803 0 0
M  V30 19 C 0.587785 -0.809017 0 0
M  V30 20 O 0 0 0 0
M  V30 21 O -1.81708 -4.80902 0 0
M  V30 22 O -0.0850311 -5.80902 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 2 4
M  V30 4 1 2 22
M  V30 5 1 4 5
M  V30 6 1 4 21
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 17
M  V30 10 2 7 8
M  V30 11 1 8 14
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 16 20
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 19 20
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
白芍	White peony root	Radix Paeoniae Alba
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
分叉当归	Furcate Angelica	Angelica furcijuga

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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