CAS号:1134188-26-3-表木兰脂素B - epimagnolin B-科华智慧

1. 主信息

英文名:	epimagnolin B
中文名:	表木兰脂素B
CAS编号:	1134188-26-3
化学分子式：	C₂₃H₂₈O₇
化学分子量：	416.5 g/mol
SMILES：	COC1=CC(=CC(=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：	-

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%	2000	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 58 61 0 1 0 0 0 0 0999 V2000 0.5273 0.6293 -1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 2.3926 0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 1.3637 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 -2.8177 -0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3442 1.5145 -0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8238 -2.8448 0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1627 -1.4015 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 1.4889 0.4068 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5929 0.4111 0.2655 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3144 1.3445 -0.8398 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7652 0.9603 1.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7580 0.3344 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 2.7553 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 0.6108 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 0.3872 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -0.7817 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 1.3275 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -0.9806 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 1.2258 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 0.6519 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -1.4574 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3618 0.6963 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 -1.5101 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -0.7406 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 -0.6716 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9444 2.7833 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -3.4725 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5915 0.9069 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -3.3190 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -1.7867 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 1.4068 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -0.5547 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 2.3202 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 0.7577 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -0.6585 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 1.0687 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 3.5193 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 3.2000 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -1.2986 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 2.4073 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 -1.6395 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 2.2941 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5617 -1.0814 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 3.1859 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 3.0985 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 3.2005 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -4.5481 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -3.2033 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -3.3072 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2528 1.7050 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0730 0.4641 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4870 0.1946 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1234 -4.4009 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 -3.1655 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9014 -2.8956 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3769 -2.3012 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 -2.4724 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 -0.9067 2.1928 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 23 1 0 0 0 0 6 29 1 0 0 0 0 7 24 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 23 1 0 0 0 0 18 41 1 0 0 0 0 19 22 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 1 0 0 0 0 23 25 2 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 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

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

4.2 InChl

InChI=1S/C23H28O7/c1-24-15-6-13(7-16(10-15)25-2)21-17-11-30-22(18(17)12-29-21)14-8-19(26-3)23(28-5)20(9-14)27-4/h6-10,17-18,21-22H,11-12H2,1-5H3/t17-,18-,21-,22+/m0/s1

4.3 InChlKey

DTZKTJXOROSTPI-YHDSQAASSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

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 -3.20752 3.99261 0 0
M  V30 2 O -3.87665 3.24947 0 0
M  V30 3 C -3.56763 2.29841 0 0
M  V30 4 C -4.23676 1.55527 0 0
M  V30 5 C -3.92774 0.604209 0 0
M  V30 6 C -2.9496 0.396297 0 0
M  V30 7 C -2.28046 1.13944 0 0
M  V30 8 C -2.58948 2.0905 0 0
M  V30 9 C -1.30232 0.93153 0 0
M  V30 10 C -0.89558 0.017985 0 0
M  V30 11 C -1.10349 -0.960163 0 0
M  V30 12 O -0.237467 -1.46016 0 0
M  V30 13 C 0.505678 -0.791032 0 0
M  V30 14 C 0.0989415 0.122513 0 0
M  V30 15 C 0.306853 1.10066 0 0
M  V30 16 O -0.559172 1.60066 0 0
M  V30 17 C -0.866025 -0.5 0 0
M  V30 18 C -1.73205 -5.55112e-16 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 -2.77556e-16 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 4.44089e-16 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 -4.59687 -0.138936 0 0
M  V30 30 C -4.28786 -1.08999 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 2 5 6
M  V30 7 1 5 29
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
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)

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

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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