CAS号:88206-46-6-羌活醇 - Notopterol-科华智慧

1. 主信息

英文名:	Notopterol
中文名:	羌活醇
CAS编号:	88206-46-6
化学分子式：	C₂₁H₂₂O₅
化学分子量：	354.4 g/mol
SMILES：	CC(=CC(CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)O)C
来源：	羌活
结构类型：	香豆素类
其它名称或标识：	notopterol

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%	196	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 48 50 0 1 0 0 0 0 0999 V2000 0.3679 -1.1062 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 -2.3083 -0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 2.3614 0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4905 -1.1758 -0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 4.5444 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3218 -1.9543 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2511 -0.7411 0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6601 -0.7144 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9506 -1.5760 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 -1.6729 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 0.6353 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 -1.2452 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 1.0035 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -1.4383 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 -1.7561 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 0.0827 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 0.2742 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -3.0820 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -0.9952 2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 1.6716 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3859 1.5716 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -3.4151 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 2.9500 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 3.3669 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 2.4490 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 2.2703 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 -2.6870 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 -2.4758 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 -0.3359 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -2.3248 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -0.6018 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 -2.2130 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 0.3771 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4225 -0.1047 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 -3.7700 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 0.0787 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -1.1547 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -1.4727 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 1.4069 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -4.3481 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 3.7254 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0777 -0.4019 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 3.2878 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 1.9085 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 2.8490 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 2.6334 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 3.1318 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 1.6426 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 42 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 17 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+

4.3 InChlKey

BKIACVAZUKISOR-MKMNVTDBSA-N

4.4 Canonical SMILES

CC(=CC(CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)O)C

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.2451 -4.30902 0 0
M  V30 2 C 4.2451 -3.30902 0 0
M  V30 3 C 3.37907 -2.80902 0 0
M  V30 4 C 2.51305 -3.30902 0 0
M  V30 5 C 1.64702 -2.80902 0 0
M  V30 6 C 0.780994 -3.30902 0 0
M  V30 7 C -0.0850311 -2.80902 0 0
M  V30 8 C -0.951057 -3.30902 0 0
M  V30 9 O -1.81708 -2.80902 0 0
M  V30 10 C -1.81708 -1.80902 0 0
M  V30 11 C -2.68311 -1.30902 0 0
M  V30 12 C -3.54913 -1.80902 0 0
M  V30 13 C -4.41516 -1.30902 0 0
M  V30 14 C -4.41516 -0.309017 0 0
M  V30 15 O -5.28118 0.190983 0 0
M  V30 16 O -3.54913 0.190983 0 0
M  V30 17 C -2.68311 -0.309017 0 0
M  V30 18 C -1.81708 0.190983 0 0
M  V30 19 C -0.951057 -0.309017 0 0
M  V30 20 C -0.951057 -1.30902 0 0
M  V30 21 C 1.11022e-15 -1.61803 0 0
M  V30 22 C 0.587785 -0.809017 0 0
M  V30 23 O 0 0 0 0
M  V30 24 C 0.780994 -4.30902 0 0
M  V30 25 O 2.51305 -4.30902 0 0
M  V30 26 C 5.11112 -2.80902 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 2 26
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 25
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 24
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 20
M  V30 14 2 10 11
M  V30 15 1 11 17
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 19 23
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 2 21 22
M  V30 28 1 22 23
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
宽叶羌活	Forbes Notopterygium	Notopterygium forbesii [Syn. Notopterygium franche
马鞭草	European Verbe Herb	Herba Verbae
牡荆子	Viticis Canbifoliae Fructus	-
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii
三七	Sanchi	Radix Notoginseng

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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