CAS号:139079-42-8-独活属醇 - (-)-Heraclenol-科华智慧

1. 主信息

英文名:	(-)-Heraclenol
中文名:	独活属醇
CAS编号:	139079-42-8
化学分子式：	C₁₆H₁₆O₆
化学分子量：	304.29 g/mol
SMILES：	CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
来源：	白芷
结构类型：	香豆素类
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%	1200	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 -0.6650 -0.3442 -0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 0.9911 1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9922 1.1278 -1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 -2.9304 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 1.9000 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 4.1783 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -0.0711 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 -0.1034 -0.5621 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6867 -0.2942 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5594 0.2091 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -1.3801 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -0.4803 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -1.7250 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 0.6207 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -1.9091 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 0.4993 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -0.7748 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -3.3150 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 1.7086 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 -3.8861 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 2.9105 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 3.0682 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -0.8935 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -1.2281 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 0.5425 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5396 1.1917 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4078 0.2316 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 -0.5524 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5338 -1.5238 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2715 -1.3665 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 -2.2450 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 1.0026 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 1.8492 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 -0.8930 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6076 -3.8457 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 1.6179 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 -4.9064 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 3.8142 0.6014 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 13 1 0 0 0 0 4 20 1 0 0 0 0 5 14 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 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 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

9-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m0/s1

4.3 InChlKey

FOINLJRVEBYARJ-NSHDSACASA-N

4.4 Canonical SMILES

CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O

4.5 lsomeric SMILES

CC(C)([C@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)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 -4.4641 3 0 0
M  V30 2 C -3.4641 3 0 0
M  V30 3 C -3.9641 2.13397 0 0
M  V30 4 C -2.59808 2.5 0 0
M  V30 5 C -2.59808 1.5 0 0
M  V30 6 O -1.73205 1 0 0
M  V30 7 C -1.73205 7.77156e-16 0 0
M  V30 8 C -0.866025 -0.5 0 0
M  V30 9 C -0.866025 -1.5 0 0
M  V30 10 C -1.73205 -2 0 0
M  V30 11 C -2.59808 -1.5 0 0
M  V30 12 C -2.59808 -0.5 0 0
M  V30 13 O -3.54913 -0.190983 0 0
M  V30 14 C -4.13692 -1 0 0
M  V30 15 C -3.54913 -1.80902 0 0
M  V30 16 C -6.38378e-16 -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 1.38778e-16 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 O -1.73205 3 0 0
M  V30 22 O -3.4641 4 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 12
M  V30 10 2 7 8
M  V30 11 1 8 20
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 16
M  V30 15 1 10 11
M  V30 16 1 11 15
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 2 14 15
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 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
枸橘核	Trifoliate-orange Seed	Poncirus trifoliata
枸橘枳实	Trifoliate-orange Young Fruit	Poncirus trifoliata
盐角草	White Chinaure	Boenninghausenia albiflora
印度九里香	Indian Common Jasminorange	Murraya koenigii
云南羌活	Yunnan Pleurospermum	Pleurospermum rivulorum

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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