CAS号:90332-63-1-10-去乙酰-7-木糖紫杉醇 - 7-Xylosyl-10-deacetyltaxol-科华智慧

1. 主信息

英文名:	7-Xylosyl-10-deacetyltaxol
中文名:	10-去乙酰-7-木糖紫杉醇
CAS编号:	90332-63-1
化学分子式：	C₅₀H₅₇NO₁₇
化学分子量：	944.0 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)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8C(C(C(CO8)O)O)O)C)O
来源：	-
结构类型：	-
其它名称或标识：	7-xylosyl-10-deacetyl-taxol 7-xylosyl-10-deacetyltaxol

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥70%，鉴别用	64	2-8℃	现货	-
科华智慧	100mg	≥70%	96	2-8℃	现货	-
科华智慧	1g	≥70%	384	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

4.2 InChl

InChI=1S/C50H57NO17/c1-25-31(65-45(61)38(56)35(27-15-9-6-10-16-27)51-43(59)28-17-11-7-12-18-28)22-50(62)42(67-44(60)29-19-13-8-14-20-29)40-48(5,41(58)37(55)34(25)47(50,3)4)32(21-33-49(40,24-64-33)68-26(2)52)66-46-39(57)36(54)30(53)23-63-46/h6-20,30-33,35-40,42,46,53-57,62H,21-24H2,1-5H3,(H,51,59)/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40-,42+,46+,48-,49+,50-/m1/s1

4.3 InChlKey

ORKLEZFXASNLFJ-ODBGVJAMSA-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)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8C(C(C(CO8)O)O)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)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 75 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 7.77156e-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 -4.96016 -1.51157 0 0
M  V30 22 O -4.57748 -0.587691 0 0
M  V30 23 C -5.95161 -1.6421 0 0
M  V30 24 C -6.56037 -0.848743 0 0
M  V30 25 C -6.17769 0.0751362 0 0
M  V30 26 C -6.78645 0.86849 0 0
M  V30 27 C -6.40376 1.79237 0 0
M  V30 28 C -5.41232 1.9229 0 0
M  V30 29 C -4.80356 1.12954 0 0
M  V30 30 C -5.18624 0.205662 0 0
M  V30 31 N -7.55182 -0.97927 0 0
M  V30 32 C -8.16058 -0.185916 0 0
M  V30 33 O -7.77789 0.737963 0 0
M  V30 34 C -9.15202 -0.316442 0 0
M  V30 35 C -9.53471 -1.24032 0 0
M  V30 36 C -10.5261 -1.37085 0 0
M  V30 37 C -11.1349 -0.577495 0 0
M  V30 38 C -10.7522 0.346385 0 0
M  V30 39 C -9.76078 0.476911 0 0
M  V30 40 O -6.33429 -2.56598 0 0
M  V30 41 O -2.11917 -0.130107 0 0
M  V30 42 O -1.59645 0.384239 0 0
M  V30 43 C -2.52033 0.766922 0 0
M  V30 44 O -3.31368 0.158161 0 0
M  V30 45 C -2.65086 1.75837 0 0
M  V30 46 C -1.8575 2.36713 0 0
M  V30 47 C -1.98803 3.35857 0 0
M  V30 48 C -2.91191 3.74126 0 0
M  V30 49 C -3.70526 3.1325 0 0
M  V30 50 C -3.57474 2.14105 0 0
M  V30 51 C -1.27676e-15 1 0 0
M  V30 52 O 1 1 0 0
M  V30 53 O -0.965926 -0.258819 0 0
M  V30 54 C -1.22474 -1.22474 0 0
M  V30 55 O -0.517638 -1.93185 0 0
M  V30 56 C -2.19067 -1.48356 0 0
M  V30 57 O 1.5 -2.59808 0 0
M  V30 58 C 2.5 -2.59808 0 0
M  V30 59 C 3 -3.4641 0 0
M  V30 60 C 4 -3.4641 0 0
M  V30 61 C 4.5 -2.59808 0 0
M  V30 62 C 4 -1.73205 0 0
M  V30 63 O 3 -1.73205 0 0
M  V30 64 O 5.5 -2.59808 0 0
M  V30 65 O 4.5 -4.33013 0 0
M  V30 66 O 2.5 -4.33013 0 0
M  V30 67 C -0.92388 -1.34937 0 0
M  V30 68 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 68
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 67
M  V30 13 1 8 9
M  V30 14 1 8 57
M  V30 15 1 9 10
M  V30 16 1 10 52
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 11 51
M  V30 20 1 11 53
M  V30 21 1 12 13
M  V30 22 1 13 14
M  V30 23 1 13 42
M  V30 24 1 14 15
M  V30 25 1 14 18
M  V30 26 1 14 41
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 40
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 39
M  V30 48 2 34 35
M  V30 49 1 35 36
M  V30 50 2 36 37
M  V30 51 1 37 38
M  V30 52 2 38 39
M  V30 53 1 42 43
M  V30 54 2 43 44
M  V30 55 1 43 45
M  V30 56 1 45 50
M  V30 57 2 45 46
M  V30 58 1 46 47
M  V30 59 2 47 48
M  V30 60 1 48 49
M  V30 61 2 49 50
M  V30 62 1 51 52
M  V30 63 1 53 54
M  V30 64 2 54 55
M  V30 65 1 54 56
M  V30 66 1 57 58
M  V30 67 1 58 63
M  V30 68 1 58 59
M  V30 69 1 59 60
M  V30 70 1 59 66
M  V30 71 1 60 61
M  V30 72 1 60 65
M  V30 73 1 61 62
M  V30 74 1 61 64
M  V30 75 1 62 63
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)

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5.2 ¹H核磁共振谱(¹H NMR)

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5.3 质谱(MS)

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5.4 红外光谱(IR)

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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