CAS号:2068-78-2-硫酸长春新碱 - Vincristine Sulfate-科华智慧

1. 主信息

英文名:	Vincristine Sulfate
中文名:	硫酸长春新碱
CAS编号:	2068-78-2
化学分子式：	C₄₆H₅₆N₄O₁₀.H₂O₄S
化学分子量：	923.0 g/mol
SMILES：	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O
来源：	-
结构类型：	吲哚类生物碱
其它名称或标识：	cellcristin Citomid Farmistin Leurocristine Oncovin

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%	800	点击购买	-20℃	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

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid

4.2 InChl

InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1

4.3 InChlKey

AQTQHPDCURKLKT-JKDPCDLQSA-N

4.4 Canonical SMILES

CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O

4.5 lsomeric SMILES

CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 72 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.20426 -4.82572 0 0
M  V30 2 C -1.61099 -3.91218 0 0
M  V30 3 C -1.02321 -3.10316 0 0
M  V30 4 C -0.998187 -2.26713 0 0
M  V30 5 C -0.328951 -1.76544 0 0
M  V30 6 C 0.258834 -0.956419 0 0
M  V30 7 C 1.22913 -0.714497 0 0
M  V30 8 C 2.12792 -1.15287 0 0
M  V30 9 C 2.53466 -2.06641 0 0
M  V30 10 C 2.25902 -3.02768 0 0
M  V30 11 C 1.42999 -3.58687 0 0
M  V30 12 N 0.435463 -3.48234 0 0
M  V30 13 C -0.259195 -2.763 0 0
M  V30 14 C -0.385174 -3.64398 0 0
M  V30 15 C 3.52918 -1.96188 0 0
M  V30 16 C 4.27233 -2.63102 0 0
M  V30 17 C 5.22338 -2.322 0 0
M  V30 18 C 5.4313 -1.34385 0 0
M  V30 19 C 4.68815 -0.67472 0 0
M  V30 20 C 3.73709 -0.983737 0 0
M  V30 21 N 2.87107 -0.483737 0 0
M  V30 22 C 0.822393 0.199049 0 0
M  V30 23 C 1.41018 1.00807 0 0
M  V30 24 C 1.00344 1.92161 0 0
M  V30 25 C 0.00891966 2.02614 0 0
M  V30 26 C -0.578866 1.21712 0 0
M  V30 27 C -0.172129 0.303577 0 0
M  V30 28 C -1.52992 1.52614 0 0
M  V30 29 C -0.786777 0.857009 0 0
M  V30 30 C -1.19351 -0.0565365 0 0
M  V30 31 N -2.18804 0.047992 0 0
M  V30 32 C -2.39595 1.02614 0 0
M  V30 33 C -3.26197 1.52614 0 0
M  V30 34 C -3.79696 0.913793 0 0
M  V30 35 C -3.65177 0.113729 0 0
M  V30 36 C -2.93573 -0.271589 0 0
M  V30 37 C -3.26197 2.52614 0 0
M  V30 38 C -2.39595 3.02614 0 0
M  V30 39 C -1.52992 2.52614 0 0
M  V30 40 N -0.578866 2.83516 0 0
M  V30 41 C -0.269849 3.78621 0 0
M  V30 42 O -0.938979 4.52936 0 0
M  V30 43 C -2.89595 3.89216 0 0
M  V30 44 O -3.89595 3.89216 0 0
M  V30 45 O -2.39595 4.75819 0 0
M  V30 46 C -2.89595 5.62422 0 0
M  V30 47 O -1.89595 3.89216 0 0
M  V30 48 O -4.128 3.02614 0 0
M  V30 49 C -4.128 4.02614 0 0
M  V30 50 O -4.99402 4.52614 0 0
M  V30 51 C -3.26197 4.52614 0 0
M  V30 52 C -4.20892 1.84752 0 0
M  V30 53 C -4.40408 2.82829 0 0
M  V30 54 O 4.41238 -0.490265 0 0
M  V30 55 C 3.43185 -0.490265 0 0
M  V30 56 C 1.81691 0.0945202 0 0
M  V30 57 O 1.41018 1.00807 0 0
M  V30 58 O 2.81144 -0.0100083 0 0
M  V30 59 C 3.39922 0.799009 0 0
M  V30 60 O -2.01773 -2.99863 0 0
M  V30 61 O 0.490265 -1.47079 0 0
M  V30 62 S 1.47079 -1.47079 0 0
M  V30 63 O 1.47079 -2.45132 0 0
M  V30 64 O 2.45132 -1.47079 0 0
M  V30 65 O 1.47079 -0.490265 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 14
M  V30 4 1 3 4
M  V30 5 1 3 60
M  V30 6 1 4 5
M  V30 7 1 5 13
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 22
M  V30 12 1 7 56
M  V30 13 1 8 21
M  V30 14 2 8 9
M  V30 15 1 9 10
M  V30 16 1 9 15
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 14
M  V30 21 1 15 20
M  V30 22 2 15 16
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 2 19 20
M  V30 27 1 20 21
M  V30 28 1 22 27
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 1 23 54
M  V30 32 2 24 25
M  V30 33 1 25 40
M  V30 34 1 25 26
M  V30 35 2 26 27
M  V30 36 1 26 28
M  V30 37 1 28 32
M  V30 38 1 28 39
M  V30 39 1 28 29
M  V30 40 1 29 30
M  V30 41 1 30 31
M  V30 42 1 31 36
M  V30 43 1 31 32
M  V30 44 1 32 33
M  V30 45 1 33 34
M  V30 46 1 33 37
M  V30 47 1 33 52
M  V30 48 2 34 35
M  V30 49 1 35 36
M  V30 50 1 37 38
M  V30 51 1 37 48
M  V30 52 1 38 39
M  V30 53 1 38 43
M  V30 54 1 38 47
M  V30 55 1 39 40
M  V30 56 1 40 41
M  V30 57 2 41 42
M  V30 58 2 43 44
M  V30 59 1 43 45
M  V30 60 1 45 46
M  V30 61 1 48 49
M  V30 62 2 49 50
M  V30 63 1 49 51
M  V30 64 1 52 53
M  V30 65 1 54 55
M  V30 66 2 56 57
M  V30 67 1 56 58
M  V30 68 1 58 59
M  V30 69 1 61 62
M  V30 70 2 62 63
M  V30 71 2 62 64
M  V30 72 1 62 65
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
长春花	Madagascar Periwinkle	Catharanthus roseus
直立长春花	Erect Periwinkle	Vinca erecta

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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