CAS号:4375-07-9-表鬼臼毒素 - Epipodophyllotoxin-科华智慧

1. 主信息

英文名:	Epipodophyllotoxin
中文名:	表鬼臼毒素
CAS编号:	4375-07-9
化学分子式：	C₂₂H₂₂O₈
化学分子量：	414.4 g/mol
SMILES：	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
来源：	-
结构类型：	-
其它名称或标识：	Condyline Condylox CPH86 Epipodophyllotoxin Podocon-25

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	10mg	HPLC≥98%	640	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 52 56 0 1 0 0 0 0 0999 V2000 -0.9896 3.9249 0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 3.0043 0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 3.0216 -1.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -2.7988 -1.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 -1.9335 0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 -2.1129 2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 -0.6717 -1.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 -2.1236 0.7072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 2.3593 0.9133 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3081 2.2886 -0.5607 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3395 0.8425 -1.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1228 1.9655 1.1317 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6441 0.1576 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 3.7643 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 0.6711 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 3.0781 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 0.0544 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 -1.0228 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 -0.0077 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 -1.6551 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -1.1625 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 0.0564 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -0.6706 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -1.4029 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 -0.6758 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 -1.4055 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -2.9709 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -1.4407 3.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2243 0.3411 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -3.4749 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 1.6820 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 2.8796 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 0.8761 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 1.8539 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 3.8811 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 4.5430 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -1.4314 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 0.3694 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 2.8122 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 0.6019 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -0.6892 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 -3.9372 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -2.9782 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 -0.5746 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 -2.1375 4.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 -1.1246 3.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0802 0.2094 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 1.3348 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 0.2521 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1222 -3.9117 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3528 -4.0557 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -3.5175 -0.8288 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 39 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 27 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 26 1 0 0 0 0 8 30 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 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 35 1 0 0 0 0 14 36 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 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 42 1 0 0 0 0 27 43 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 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 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-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

4.2 InChl

InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20+/m0/s1

4.3 InChlKey

YJGVMLPVUAXIQN-LGWHJFRWSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1OC)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 30 34 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 C 4.41516 -6.30902 0 0
M  V30 11 O 5.28118 -4.80902 0 0
M  V30 12 C 5.28118 -5.80902 0 0
M  V30 13 C 3.54913 -1.80902 0 0
M  V30 14 C 4.41516 -1.30902 0 0
M  V30 15 C 4.41516 -0.309017 0 0
M  V30 16 C 5.36621 6.66134e-16 0 0
M  V30 17 O 5.954 -0.809017 0 0
M  V30 18 C 5.36621 -1.61803 0 0
M  V30 19 O 5.67523 -2.56909 0 0
M  V30 20 C 3.54913 0.190983 0 0
M  V30 21 C 2.68311 -0.309017 0 0
M  V30 22 C 1.81708 0.190983 0 0
M  V30 23 C 0.951057 -0.309017 0 0
M  V30 24 C 0.951057 -1.30902 0 0
M  V30 25 C 1.81708 -1.80902 0 0
M  V30 26 C 2.68311 -1.30902 0 0
M  V30 27 O -5.55112e-16 -1.61803 0 0
M  V30 28 C -0.587785 -0.809017 0 0
M  V30 29 O 0 0 0 0
M  V30 30 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 13
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 11
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 11 12
M  V30 14 1 13 26
M  V30 15 1 13 14
M  V30 16 1 14 18
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 15 20
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 20 21
M  V30 24 1 20 30
M  V30 25 1 21 26
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 1 23 29
M  V30 29 2 23 24
M  V30 30 1 24 25
M  V30 31 1 24 27
M  V30 32 2 25 26
M  V30 33 1 27 28
M  V30 34 1 28 29
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