CAS号:105454-04-4-7-表紫杉醇 - 7-epi-Taxol-科华智慧

1. 主信息

英文名:	7-epi-Taxol
中文名:	7-表紫杉醇
CAS编号:	105454-04-4
化学分子式：	C₄₇H₅₁NO₁₄
化学分子量：	853.9 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)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
来源：	东北红豆杉
结构类型：	二萜类
其它名称或标识：	7 epi Taxol 7-epi-Taxol Anzatax Bris Taxol NSC 125973

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%	192	点击购买	2-8℃	现货	-
科华智慧	500mg	≥98%	1760	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,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-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/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

4.3 InChlKey

RCINICONZNJXQF-LYTKHFMESA-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)O)C)OC(=O)C

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)OC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 68 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 -1.44329e-15 -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 7.77156e-16 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 -0.92388 -1.34937 0 0
M  V30 59 O -0.994318 -4.18942 0 0
M  V30 60 C -1.78767 -4.79818 0 0
M  V30 61 O -2.71155 -4.4155 0 0
M  V30 62 C -1.65715 -5.78963 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 59
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 58
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 59 60
M  V30 67 2 60 61
M  V30 68 1 60 62
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
萆薢	Hypoglaucous Collett Yam Equivalent plant: Dioscor	Dioscorea hypoglauca [Syn. Dioscorea collettii var
叉蕊薯蓣	Collett Yam	Dioscorea collettii
穿龙薯蓣	Nippon Yam Equivalent plant: Dioscorea nipponica s	Dioscorea nipponica
穿山龙	Ningpo Yam Rhizome	Rhizoma Dioscoreae Nipponicae
短叶红豆杉	Pacific Yew	Taxus brevifolia
盾叶薯蓣	Peltate Ya m	Dioscorea zingiberensis
木防己	Japanese Snailseed	Cocculus trilobus [Syn. Cocculus sarmentosus]
千金藤	Japanese Staphania	Stephania japonica
蜀葵叶薯蓣	Hollyhock-like Yam	Dioscorea althaeoides

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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