CAS号:89560-97-4-叔-O-甲基白当归素 - (R)-tert-OMe-byakangelicin-科华智慧

1. 主信息

英文名:	(R)-tert-OMe-byakangelicin
中文名:	叔-O-甲基白当归素
CAS编号:	89560-97-4
化学分子式：	C₁₈H₂₀O₇
化学分子量：	348.3 g/mol
SMILES：	CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC
来源：	-
结构类型：	-
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)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 45 47 0 1 0 0 0 0 0999 V2000 -4.2502 -0.6469 1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 0.3845 -1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 -0.7184 -1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 2.8363 -0.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -1.9945 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 0.4603 0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 -4.2825 -0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 0.4606 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 0.4469 -0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8263 0.4328 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 0.3186 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3953 1.7437 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 0.3973 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.5793 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -0.7761 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 1.6378 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 -0.7810 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 0.4334 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 -0.6938 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 3.0184 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -2.0576 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 3.7000 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -3.2010 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -3.2251 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 0.5270 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 1.3094 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -0.4542 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 1.3292 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7826 0.9846 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5952 0.5908 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9075 -0.7075 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2209 2.6201 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 1.7221 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 1.9258 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -0.5887 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2865 -0.8990 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 0.1714 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1153 -1.5521 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 3.4620 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -2.0826 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 4.7473 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 -4.1547 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 1.4783 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 -0.3054 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 0.4658 2.2129 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 10 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 35 1 0 0 0 0 4 14 1 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 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 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 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 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 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

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4. 国际命名与标识

4.1 IUPAC Name

9-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C18H20O7/c1-18(2,22-4)12(19)9-24-17-15-11(7-8-23-15)14(21-3)10-5-6-13(20)25-16(10)17/h5-8,12,19H,9H2,1-4H3/t12-/m1/s1

4.3 InChlKey

SCGNAXSXMSFZME-GFCCVEGCSA-N

4.4 Canonical SMILES

CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC

4.5 lsomeric SMILES

CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.31708 -4.05701 0 0
M  V30 2 C -1.81708 -3.19098 0 0
M  V30 3 C -1.31708 -4.05701 0 0
M  V30 4 C -0.951057 -2.69098 0 0
M  V30 5 C -0.951057 -1.69098 0 0
M  V30 6 O -1.81708 -1.19098 0 0
M  V30 7 C -1.81708 -0.190983 0 0
M  V30 8 C -0.951057 0.309017 0 0
M  V30 9 C -0.951057 1.30902 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 -2.68311 0.309017 0 0
M  V30 13 O -3.54913 -0.190983 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 C -4.41516 1.30902 0 0
M  V30 17 C -3.54913 1.80902 0 0
M  V30 18 O -1.81708 2.80902 0 0
M  V30 19 C -2.68311 3.30902 0 0
M  V30 20 C -6.66134e-16 1.61803 0 0
M  V30 21 C 0.587785 0.809017 0 0
M  V30 22 O 0 0 0 0
M  V30 23 O -0.0850311 -3.19098 0 0
M  V30 24 O -2.68311 -2.69098 0 0
M  V30 25 C -3.54913 -3.19098 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 24
M  V30 5 1 4 5
M  V30 6 1 4 23
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 22
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 20
M  V30 15 1 10 11
M  V30 16 1 10 18
M  V30 17 1 11 17
M  V30 18 2 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 16
M  V30 23 2 16 17
M  V30 24 1 18 19
M  V30 25 2 20 21
M  V30 26 1 21 22
M  V30 27 1 24 25
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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