CAS号:33419-42-0-依托泊苷 - Etoposide-科华智慧

1. 主信息

英文名:	Etoposide
中文名:	依托泊苷
CAS编号:	33419-42-0
化学分子式：	C₂₉H₃₂O₁₃
化学分子量：	588.6 g/mol
SMILES：	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
来源：	-
结构类型：	-
其它名称或标识：	alpha-D-Glucopyranosyl Isomer Etoposide Celltop Demethyl Epipodophyllotoxin Ethylidine Glucoside Eposide Eposin

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%	120	点击购买	2-8℃	现货	-
科华智慧	500mg	≥98%	96	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	168	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	800	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 74 80 0 1 0 0 0 0 0999 V2000 -1.6347 -0.5692 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 2.9435 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 0.7117 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7766 0.8124 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 2.5005 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -2.1211 1.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8683 2.1550 -2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -0.5542 2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -5.0574 -1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -5.0440 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 2.1982 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 0.6454 -3.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 1.9842 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 0.9151 0.3959 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0367 0.6999 1.6235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5963 -0.3560 0.0485 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1686 -0.2998 1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3247 -1.5645 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -1.5553 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 2.1493 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 2.1235 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -0.5468 0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2541 0.3075 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -0.7865 1.4785 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5049 0.7154 0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3957 -0.5974 0.9554 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4077 0.7836 -0.8729 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1353 -2.7367 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -2.7212 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 2.0826 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -3.8517 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -3.8445 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 0.1942 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 0.9782 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 2.0381 -1.1937 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3146 1.5431 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 0.7590 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -5.8077 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 1.4333 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2279 2.0663 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 3.5965 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 1.6773 -3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 1.2001 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 0.3026 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 -0.2320 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -0.6103 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 1.9597 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 2.7069 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -1.3564 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -0.1172 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4126 1.5453 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6998 -1.4483 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 -0.0461 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -2.7701 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -2.7386 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 2.1220 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 2.9602 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -0.3086 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 1.0477 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7970 2.8905 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -2.2349 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1914 -0.4024 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -6.6825 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 -6.1519 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0360 1.9830 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3277 1.2244 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3575 2.9858 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 2.3716 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0925 3.9810 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 3.7751 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 4.1258 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 1.7199 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 1.4479 -4.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 2.6459 -3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 6 24 1 0 0 0 0 6 61 1 0 0 0 0 7 30 1 0 0 0 0 7 35 1 0 0 0 0 8 26 1 0 0 0 0 8 62 1 0 0 0 0 9 31 1 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 1 0 0 0 0 11 36 1 0 0 0 0 11 41 1 0 0 0 0 12 37 1 0 0 0 0 12 42 1 0 0 0 0 13 39 1 0 0 0 0 13 68 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 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 31 32 2 0 0 0 0 33 37 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 40 1 0 0 0 0 35 60 1 0 0 0 0 36 39 1 0 0 0 0 37 39 2 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 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-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

4.2 InChl

InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1

4.3 InChlKey

VJJPUSNTGOMMGY-MRVIYFEKSA-N

4.4 Canonical SMILES

CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O

4.5 lsomeric SMILES

C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 2 0 0
M  V30 2 C 7.79423 1.5 0 0
M  V30 3 O 6.9282 2 0 0
M  V30 4 C 6.06218 1.5 0 0
M  V30 5 C 6.06218 0.5 0 0
M  V30 6 C 6.9282 1.77636e-15 0 0
M  V30 7 O 7.79423 0.5 0 0
M  V30 8 C 6.9282 -1 0 0
M  V30 9 C 6.06218 -1.5 0 0
M  V30 10 C 5.19615 -1 0 0
M  V30 11 O 5.19615 1.77636e-15 0 0
M  V30 12 O 4.33013 -1.5 0 0
M  V30 13 C 3.4641 -1 0 0
M  V30 14 C 3.4641 3.33067e-15 0 0
M  V30 15 C 4.20725 0.669131 0 0
M  V30 16 O 3.80051 1.58268 0 0
M  V30 17 C 2.80599 1.47815 0 0
M  V30 18 O 2.13686 2.22129 0 0
M  V30 19 C 2.59808 0.5 0 0
M  V30 20 C 1.73205 1.44329e-15 0 0
M  V30 21 C 1.73205 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 0.866025 -2.5 0 0
M  V30 24 C 1.73205 -3 0 0
M  V30 25 C 2.59808 -2.5 0 0
M  V30 26 C 2.59808 -1.5 0 0
M  V30 27 O 1.52414 -3.97815 0 0
M  V30 28 C 0.529617 -4.08268 0 0
M  V30 29 O 0.122881 -3.16913 0 0
M  V30 30 C 0.866025 0.5 0 0
M  V30 31 C 0.866025 1.5 0 0
M  V30 32 C -1.11022e-16 2 0 0
M  V30 33 C -0.866025 1.5 0 0
M  V30 34 C -0.866025 0.5 0 0
M  V30 35 C 0 -0 0 0
M  V30 36 O -1.73205 -3.33067e-16 0 0
M  V30 37 C -1.73205 -1 0 0
M  V30 38 O -1.73205 2 0 0
M  V30 39 O -1.9984e-15 3 0 0
M  V30 40 C 0.866025 3.5 0 0
M  V30 41 O 6.06218 -2.5 0 0
M  V30 42 O 7.79423 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 11
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 1 8 9
M  V30 11 1 8 42
M  V30 12 1 9 10
M  V30 13 1 9 41
M  V30 14 1 10 11
M  V30 15 1 10 12
M  V30 16 1 12 13
M  V30 17 1 13 26
M  V30 18 1 13 14
M  V30 19 1 14 19
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 2 17 18
M  V30 24 1 17 19
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 30
M  V30 28 1 21 26
M  V30 29 2 21 22
M  V30 30 1 22 23
M  V30 31 1 23 29
M  V30 32 2 23 24
M  V30 33 1 24 25
M  V30 34 1 24 27
M  V30 35 2 25 26
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 30 35
M  V30 39 2 30 31
M  V30 40 1 31 32
M  V30 41 2 32 33
M  V30 42 1 32 39
M  V30 43 1 33 34
M  V30 44 1 33 38
M  V30 45 2 34 35
M  V30 46 1 34 36
M  V30 47 1 36 37
M  V30 48 1 39 40
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