CAS号:26833-85-2-三尖杉酯碱 - Harringtonine-科华智慧

1. 主信息

英文名:	Harringtonine
中文名:	三尖杉酯碱
CAS编号:	26833-85-2
化学分子式：	C₂₈H₃₇NO₉
化学分子量：	531.6 g/mol
SMILES：	CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
来源：	高三彬
结构类型：	-
其它名称或标识：	2'R-harringtonine cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester) harringtonin harringtonine harringtonine hydrochloride

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%	512	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 75 79 0 1 0 0 0 0 0999 V2000 -0.1827 0.5272 -0.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -0.9832 -3.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 0.5123 -0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 1.0916 1.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 1.6492 -2.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 2.6982 -1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5040 -0.7444 0.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 3.6858 0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 4.7789 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -2.5988 0.7981 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3487 -2.6308 -0.5198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2775 -1.4800 -1.0336 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0568 -3.9939 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -0.4704 -1.7691 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8171 -3.9798 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -4.9001 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 -2.5562 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -0.8246 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 -2.2350 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 -1.3829 -2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -0.7593 1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 -0.4766 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -0.4961 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.1803 1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 0.1384 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 0.4684 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 1.3425 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 1.8201 -0.4315 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8181 -1.5887 -3.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 0.6415 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3511 1.1143 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 2.6064 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 1.0625 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -0.1073 1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 3.8209 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 -1.1504 2.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 0.4369 2.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 4.7829 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -1.9722 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -4.4119 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 -3.9205 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.0017 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 -4.2421 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -4.0844 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 -5.6762 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -5.3954 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -3.3670 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -2.3983 2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 -2.8735 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 -0.1400 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.4534 2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -0.7316 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 0.4593 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -2.6234 -3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 -1.0379 -3.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -1.5405 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 0.1588 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -0.0989 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 0.5752 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 2.1562 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 1.9667 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 3.0168 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 1.5793 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 1.7768 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 3.4361 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4836 -1.9280 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2346 -0.6987 3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -1.6747 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 -0.3705 3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4708 1.1498 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2933 0.9363 3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8808 -1.2548 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 4.9211 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 5.6955 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 4.5475 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 27 2 0 0 0 0 6 28 1 0 0 0 0 6 65 1 0 0 0 0 7 34 1 0 0 0 0 7 72 1 0 0 0 0 8 35 1 0 0 0 0 8 38 1 0 0 0 0 9 35 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 2 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate

4.2 InChl

InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1

4.3 InChlKey

HAVJATCHLFRDHY-KSZYUSJVSA-N

4.4 Canonical SMILES

CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O

4.5 lsomeric SMILES

CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.784994 -1.84926 0 0
M  V30 2 C 0.0734551 -2.36216 0 0
M  V30 3 C 1.07334 -2.37712 0 0
M  V30 4 C 0.0584957 -3.36204 0 0
M  V30 5 C -0.814913 -3.84903 0 0
M  V30 6 C -1.67336 -3.33613 0 0
M  V30 7 C -2.18626 -4.19458 0 0
M  V30 8 C -1.69927 -5.06799 0 0
M  V30 9 O -2.21217 -5.92644 0 0
M  V30 10 O -0.699384 -5.08295 0 0
M  V30 11 C -0.212395 -5.95636 0 0
M  V30 12 C -2.53181 -2.82323 0 0
M  V30 13 O -3.40522 -3.31022 0 0
M  V30 14 O -2.51685 -1.82335 0 0
M  V30 15 C -3.3753 -1.31045 0 0
M  V30 16 C -3.46494 -0.314473 0 0
M  V30 17 C -2.68311 0.309017 0 0
M  V30 18 C -1.81708 -0.190983 0 0
M  V30 19 C -0.951057 0.309017 0 0
M  V30 20 C -0.951057 1.30902 0 0
M  V30 21 C -1.81708 1.80902 0 0
M  V30 22 C -2.68311 1.30902 0 0
M  V30 23 C -3.46494 1.93251 0 0
M  V30 24 C -4.43987 1.70999 0 0
M  V30 25 N -4.87375 0.809017 0 0
M  V30 26 C -4.43987 -0.0919519 0 0
M  V30 27 C -5.16266 -0.783015 0 0
M  V30 28 C -6.04326 -0.309146 0 0
M  V30 29 C -5.8647 0.674784 0 0
M  V30 30 C -4.95277 -0.950401 0 0
M  V30 31 C -4.29483 -1.70347 0 0
M  V30 32 O -4.51735 -2.6784 0 0
M  V30 33 C -5.47292 -2.97316 0 0
M  V30 34 O -5.55112e-16 1.61803 0 0
M  V30 35 C 0.587785 0.809017 0 0
M  V30 36 O 0 -0 0 0
M  V30 37 O -1.16046 -2.47768 0 0
M  V30 38 O 0.586354 -1.50371 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 2 4
M  V30 4 1 2 38
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 12
M  V30 9 1 6 37
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 10
M  V30 13 1 10 11
M  V30 14 2 12 13
M  V30 15 1 12 14
M  V30 16 1 14 15
M  V30 17 1 15 31
M  V30 18 1 15 16
M  V30 19 1 16 26
M  V30 20 1 16 17
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 19 36
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 1 20 34
M  V30 28 2 21 22
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 1 25 29
M  V30 33 1 25 26
M  V30 34 1 26 27
M  V30 35 1 26 30
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 2 30 31
M  V30 39 1 31 32
M  V30 40 1 32 33
M  V30 41 1 34 35
M  V30 42 1 35 36
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