CAS号:41689-51-4-表木兰脂素A - 3-(3,4-Dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-科华智慧

1. 主信息

英文名:	3-(3,4-Dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
中文名:	表木兰脂素A
CAS编号:	41689-51-4
化学分子式：	C₂₃H₂₈O₇
化学分子量：	416.5 g/mol
SMILES：	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC
来源：	-
结构类型：	-
其它名称或标识：	epimagnolin epimagnolin A magnolin

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	25mg	HPLC≥98%	4480	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 58 61 0 1 0 0 0 0 0999 V2000 0.7116 1.5322 1.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -1.5812 0.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 2.2170 -1.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -2.1708 0.8234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 -1.5684 -1.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6241 -0.0294 -0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4234 0.3718 -0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -0.2711 -0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0092 0.5972 -0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1062 0.1854 0.8279 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8616 -0.1997 0.8286 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4405 1.8856 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -1.6704 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5769 0.1280 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 -0.0504 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -1.0056 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 1.2080 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 -0.8850 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 0.9231 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.1547 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6835 -1.0588 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3606 -0.7465 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4409 1.0618 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 0.0213 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0855 0.2269 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 2.2166 -2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 -3.2078 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 -1.1266 -2.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 0.4519 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0901 1.3904 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -0.1284 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 0.7570 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.4072 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 0.0857 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 2.4450 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 2.5389 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 -2.3893 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.0445 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -1.8506 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 2.0953 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 -1.6426 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 1.5801 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9391 1.8390 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6763 1.3456 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 2.2237 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 3.1221 -2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -3.5953 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9297 -2.8420 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 -4.0203 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5649 -1.8846 -3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5858 -0.1823 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -1.0085 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3466 1.5098 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4466 -0.1350 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 0.3461 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7146 2.3873 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1451 1.3642 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0539 1.1938 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 25 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 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 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

4.2 InChl

InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3

4.3 InChlKey

MFIHSKBTNZNJIK-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.75021 1.16866 0 0
M  V30 2 O -5.08108 1.91181 0 0
M  V30 3 C -4.10293 1.70389 0 0
M  V30 4 C -3.79392 0.752838 0 0
M  V30 5 C -2.81577 0.544926 0 0
M  V30 6 C -2.14664 1.28807 0 0
M  V30 7 C -2.45566 2.23913 0 0
M  V30 8 C -3.4338 2.44704 0 0
M  V30 9 C -1.16849 1.08016 0 0
M  V30 10 C -0.761754 0.166614 0 0
M  V30 11 C -0.969666 -0.811534 0 0
M  V30 12 O -0.103641 -1.31153 0 0
M  V30 13 C 0.639504 -0.642403 0 0
M  V30 14 C 0.232768 0.271142 0 0
M  V30 15 C 0.440679 1.24929 0 0
M  V30 16 O -0.425346 1.74929 0 0
M  V30 17 C -0.866025 -0.5 0 0
M  V30 18 C -1.73205 -1.33227e-15 0 0
M  V30 19 C -1.73205 1 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -1.16573e-15 1 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 O 0.866025 1.5 0 0
M  V30 24 C 1.73205 1 0 0
M  V30 25 O -0.866025 2.5 0 0
M  V30 26 C -1.77636e-15 3 0 0
M  V30 27 O -2.59808 1.5 0 0
M  V30 28 C -3.34122 0.830869 0 0
M  V30 29 O -4.46305 0.00969319 0 0
M  V30 30 C -4.15403 -0.941363 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 29
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 2 19 20
M  V30 25 1 19 27
M  V30 26 1 20 21
M  V30 27 1 20 25
M  V30 28 2 21 22
M  V30 29 1 21 23
M  V30 30 1 23 24
M  V30 31 1 25 26
M  V30 32 1 27 28
M  V30 33 1 29 30
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