CAS号:114977-28-5-多烯紫杉醇 - Docetaxel-科华智慧

1. 主信息

英文名:	Docetaxel
中文名:	多烯紫杉醇
CAS编号:	114977-28-5
化学分子式：	C₄₃H₅₃NO₁₄
化学分子量：	807.9 g/mol
SMILES：	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
来源：	-
结构类型：	-
其它名称或标识：	docetaxel docetaxel anhydrous docetaxel hydrate docetaxel trihydrate docetaxol

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%	180	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	480	点击购买	2-8℃	现货	-
科华智慧	500mg	≥98%	1280	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	2240	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

补充中

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

4.2 InChl

InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

4.3 InChlKey

ZDZOTLJHXYCWBA-VCVYQWHSSA-N

4.4 Canonical SMILES

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

4.5 lsomeric SMILES

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 63 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.42561 -3.71891 0 0
M  V30 2 C -2.90951 -2.86238 0 0
M  V30 3 C -2.09077 -2.93916 0 0
M  V30 4 C -1.12484 -3.19798 0 0
M  V30 5 C -0.258819 -2.69798 0 0
M  V30 6 O 0.534534 -3.30674 0 0
M  V30 7 C -2.22045e-16 -1.73205 0 0
M  V30 8 C 1 -1.73205 0 0
M  V30 9 C 1.5 -0.866025 0 0
M  V30 10 C 1 -0 0 0
M  V30 11 C -0 -0 0 0
M  V30 12 C -0.5 -0.866025 0 0
M  V30 13 C -1.46593 -0.607206 0 0
M  V30 14 C -2.33195 -1.10721 0 0
M  V30 15 C -2.59077 -2.07313 0 0
M  V30 16 C -3.51465 -1.69045 0 0
M  V30 17 C -3.38412 -2.68189 0 0
M  V30 18 C -3.10292 -1.39327 0 0
M  V30 19 C -3.35996 -2.1744 0 0
M  V30 20 O -4.3514 -2.30492 0 0
M  V30 21 C -4.73409 -3.2288 0 0
M  V30 22 O -4.12532 -4.02216 0 0
M  V30 23 C -5.72553 -3.35933 0 0
M  V30 24 C -6.10821 -4.28321 0 0
M  V30 25 C -5.49945 -5.07656 0 0
M  V30 26 C -5.88214 -6.00044 0 0
M  V30 27 C -5.27338 -6.7938 0 0
M  V30 28 C -4.28193 -6.66327 0 0
M  V30 29 C -3.89925 -5.73939 0 0
M  V30 30 C -4.50801 -4.94604 0 0
M  V30 31 N -7.09966 -4.41374 0 0
M  V30 32 C -7.48234 -5.33761 0 0
M  V30 33 O -6.87358 -6.13097 0 0
M  V30 34 O -8.47379 -5.46814 0 0
M  V30 35 C -8.85647 -6.39202 0 0
M  V30 36 C -9.64982 -7.00078 0 0
M  V30 37 C -9.78035 -6.00934 0 0
M  V30 38 C -8.24771 -7.18537 0 0
M  V30 39 O -6.33429 -2.56598 0 0
M  V30 40 O -2.11917 -0.130107 0 0
M  V30 41 O -1.59645 0.384239 0 0
M  V30 42 C -2.52033 0.766922 0 0
M  V30 43 O -2.65086 1.75837 0 0
M  V30 44 C -3.31368 0.158161 0 0
M  V30 45 C -3.18316 -0.833284 0 0
M  V30 46 C -3.97651 -1.44205 0 0
M  V30 47 C -4.90039 -1.05936 0 0
M  V30 48 C -5.03092 -0.0679175 0 0
M  V30 49 C -4.23756 0.540844 0 0
M  V30 50 C -7.77156e-16 1 0 0
M  V30 51 O 1 1 0 0
M  V30 52 O -0.965926 -0.258819 0 0
M  V30 53 C -1.22474 -1.22474 0 0
M  V30 54 O -0.517638 -1.93185 0 0
M  V30 55 C -2.19067 -1.48356 0 0
M  V30 56 O 1.5 -2.59808 0 0
M  V30 57 C -0.92388 -1.34937 0 0
M  V30 58 O -0.994318 -4.18942 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 19
M  V30 3 2 2 3
M  V30 4 1 3 15
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 58
M  V30 8 2 5 6
M  V30 9 1 5 7
M  V30 10 1 7 12
M  V30 11 1 7 8
M  V30 12 1 7 57
M  V30 13 1 8 9
M  V30 14 1 8 56
M  V30 15 1 9 10
M  V30 16 1 10 51
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 11 50
M  V30 20 1 11 52
M  V30 21 1 12 13
M  V30 22 1 13 14
M  V30 23 1 13 41
M  V30 24 1 14 15
M  V30 25 1 14 18
M  V30 26 1 14 40
M  V30 27 1 15 16
M  V30 28 1 15 17
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
M  V30 35 1 23 39
M  V30 36 1 24 25
M  V30 37 1 24 31
M  V30 38 1 25 30
M  V30 39 2 25 26
M  V30 40 1 26 27
M  V30 41 2 27 28
M  V30 42 1 28 29
M  V30 43 2 29 30
M  V30 44 1 31 32
M  V30 45 2 32 33
M  V30 46 1 32 34
M  V30 47 1 34 35
M  V30 48 1 35 36
M  V30 49 1 35 37
M  V30 50 1 35 38
M  V30 51 1 41 42
M  V30 52 2 42 43
M  V30 53 1 42 44
M  V30 54 1 44 49
M  V30 55 2 44 45
M  V30 56 1 45 46
M  V30 57 2 46 47
M  V30 58 1 47 48
M  V30 59 2 48 49
M  V30 60 1 50 51
M  V30 61 1 52 53
M  V30 62 2 53 54
M  V30 63 1 53 55
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