CAS号:36150-23-9-Kobusin - Kobusin-科华智慧

1. 主信息

英文名:	Kobusin
中文名:	Kobusin
CAS编号:	36150-23-9
化学分子式：	C₂₁H₂₂O₆
化学分子量：	370.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	kobusin

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
科华智慧	10mg	HPLC≥98%	1984	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 49 53 0 1 0 0 0 0 0999 V2000 -1.2786 -1.2564 0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 1.9184 0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 -1.6442 -1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2534 0.2373 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 -1.6844 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.1662 -0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 0.6880 -0.4745 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3297 -0.1730 -0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7079 0.1100 0.6982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2483 0.5388 0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1853 -1.5165 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 2.0751 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 0.1767 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 0.4360 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8492 -0.8515 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 1.2746 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.5866 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 1.3643 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 -0.7461 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 1.3568 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -0.6807 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 1.2703 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9252 0.3284 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 0.2477 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2983 -1.0149 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -2.9058 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 0.8717 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 0.6306 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 -0.2341 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 0.6161 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 0.1526 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -2.0952 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -2.1214 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 2.5441 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 2.7427 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 -1.7051 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 2.0734 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 -1.3134 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 2.1633 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8758 2.2018 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 1.9950 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9694 -1.6987 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7038 -0.8334 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -2.7384 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -3.3474 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -3.6023 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6606 0.7034 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6143 0.5011 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 1.9459 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole

4.2 InChl

InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21+/m0/s1

4.3 InChlKey

AWOGQCSIVCQXBT-VUEDXXQZSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.28862 1.19419 0 0
M  V30 2 O -4.61949 1.93733 0 0
M  V30 3 C -3.64134 1.72942 0 0
M  V30 4 C -3.33233 0.778365 0 0
M  V30 5 C -2.35418 0.570453 0 0
M  V30 6 C -1.68505 1.3136 0 0
M  V30 7 C -1.99406 2.26465 0 0
M  V30 8 C -2.97221 2.47257 0 0
M  V30 9 C -0.7069 1.10569 0 0
M  V30 10 C -0.300163 0.192141 0 0
M  V30 11 C -0.508075 -0.786007 0 0
M  V30 12 O 0.357951 -1.28601 0 0
M  V30 13 C 1.1011 -0.616876 0 0
M  V30 14 C 0.694359 0.296669 0 0
M  V30 15 C 0.902271 1.27482 0 0
M  V30 16 O 0.0362452 1.77482 0 0
M  V30 17 C 2.31984 -0.809017 0 0
M  V30 18 C 1.45381 -1.30902 0 0
M  V30 19 C 0.587785 -0.809017 0 0
M  V30 20 C 0.587785 0.190983 0 0
M  V30 21 C 1.45381 0.690983 0 0
M  V30 22 C 2.31984 0.190983 0 0
M  V30 23 O -0.363271 0.5 0 0
M  V30 24 C -0.951057 -0.309017 0 0
M  V30 25 O -0 -0 0 0
M  V30 26 O -4.00146 0.0352198 0 0
M  V30 27 C -3.69244 -0.915837 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 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 26
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 16
M  V30 12 1 9 10
M  V30 13 1 10 14
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 19 25
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 26 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
辛夷	Magnoliae Flos	-
皱叶木兰	Wrinkleleaf Magnolia	Magnolia praecocissima

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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