CAS号:6559-91-7-4'-去甲氧基表鬼臼毒素 - 4'-Demethylepipodophyllotoxin-科华智慧

1. 主信息

英文名:	4'-Demethylepipodophyllotoxin
中文名:	4'-去甲氧基表鬼臼毒素
CAS编号:	6559-91-7
化学分子式：	C₂₁H₂₀O₈
化学分子量：	400.4 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
来源：	南方山荷叶
结构类型：	木质素类
其它名称或标识：	4'-demethyl epipodophyllotoxin 4'-demethylepipodophyllotoxin

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%	128	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	120	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	432	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	1440	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 49 53 0 1 0 0 0 0 0999 V2000 -1.6028 3.6389 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.2282 0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 2.6052 -1.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -2.4698 -1.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 -1.4120 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -2.4227 2.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.3648 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 -2.7516 0.7779 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 2.3010 0.8865 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1148 2.1632 -0.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0960 0.7249 -1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7351 2.0970 1.1001 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4787 0.2164 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 3.6445 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 0.8442 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 2.7841 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -0.1989 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -0.9160 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 0.3247 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 -1.3912 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -0.7890 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 -0.3557 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 -0.8900 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 -1.7488 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -1.2143 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 -2.4786 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -1.9110 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 -1.7817 3.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3611 -0.4760 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 1.5572 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 2.8309 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 0.7406 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 2.0254 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 3.7493 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 4.5007 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -1.4092 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 0.7909 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 3.0560 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 0.1638 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 -0.7865 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 -3.4367 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 -2.3861 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -2.7717 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -0.8399 3.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -2.4445 4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 -1.5972 3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2090 -0.7456 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 0.5567 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -0.5645 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 26 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 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

4.2 InChl

InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1

4.3 InChlKey

YVCVYCSAAZQOJI-JHQYFNNDSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.81708 5.80902 0 0
M  V30 2 O -1.81708 4.80902 0 0
M  V30 3 C -2.68311 4.30902 0 0
M  V30 4 C -2.68311 3.30902 0 0
M  V30 5 C -3.54913 2.80902 0 0
M  V30 6 C -4.41516 3.30902 0 0
M  V30 7 C -4.41516 4.30902 0 0
M  V30 8 C -3.54913 4.80902 0 0
M  V30 9 O -3.54913 5.80902 0 0
M  V30 10 O -5.28118 4.80902 0 0
M  V30 11 C -5.28118 5.80902 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 C -5.36621 -3.9968e-15 0 0
M  V30 16 O -5.954 0.809017 0 0
M  V30 17 C -5.36621 1.61803 0 0
M  V30 18 O -5.67523 2.56909 0 0
M  V30 19 C -3.54913 -0.190983 0 0
M  V30 20 C -2.68311 0.309017 0 0
M  V30 21 C -1.81708 -0.190983 0 0
M  V30 22 C -0.951057 0.309017 0 0
M  V30 23 C -0.951057 1.30902 0 0
M  V30 24 C -1.81708 1.80902 0 0
M  V30 25 C -2.68311 1.30902 0 0
M  V30 26 O -6.66134e-16 1.61803 0 0
M  V30 27 C 0.587785 0.809017 0 0
M  V30 28 O 0 -0 0 0
M  V30 29 O -3.54913 -1.19098 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 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 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 1 12 25
M  V30 14 1 12 13
M  V30 15 1 13 17
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 14 19
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 19 20
M  V30 23 1 19 29
M  V30 24 1 20 25
M  V30 25 2 20 21
M  V30 26 1 21 22
M  V30 27 1 22 28
M  V30 28 2 22 23
M  V30 29 1 23 24
M  V30 30 1 23 26
M  V30 31 2 24 25
M  V30 32 1 26 27
M  V30 33 1 27 28
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