CAS号:26833-87-4-高三尖杉酯碱 - Omacetaxine Mepesuccinate-科华智慧

1. 主信息

英文名:	Omacetaxine Mepesuccinate
中文名:	高三尖杉酯碱
CAS编号:	26833-87-4
化学分子式：	C₂₉H₃₉NO₉
化学分子量：	545.6 g/mol
SMILES：	CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
来源：	-
结构类型：	吡咯类
其它名称或标识：	Ceflatonin cephalotaxine homoharringtonine Homoharringtonine (3(R))-isomer Omacetaxine

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%	288	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	1920	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 78 82 0 1 0 0 0 0 0999 V2000 0.6180 1.4488 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.5484 0.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -3.9200 0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -3.9737 -1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 1.9649 1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 2.4842 -1.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 2.8895 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -2.5054 2.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 3.6729 -1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 -0.7060 -0.4606 N 0 0 2 0 0 0 0 0 0 0 0 0 3.8889 0.0997 0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3656 -0.1330 0.9388 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7601 -0.3808 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 1.2759 1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9206 -0.7457 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 -0.5658 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 1.5962 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -1.1355 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 -0.3999 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 2.2042 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -0.1825 -2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 -1.1648 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -2.0550 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -2.1147 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -2.9691 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -2.9994 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 1.7978 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 1.9503 -0.3267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7654 4.2707 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 0.6035 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -4.5550 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 2.9997 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 -0.0821 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 -1.3959 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -2.1933 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 3.2417 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 -1.4076 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 -3.5135 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1606 3.0504 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -0.5419 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 0.3138 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 -1.3519 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 1.4566 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 -1.6999 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 0.0606 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 0.3218 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6560 -1.4279 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 2.0679 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 0.4857 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 -1.2407 -2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -0.2453 -3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 0.8361 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -2.0519 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 -2.1537 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 5.3332 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 4.0277 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 4.1529 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 -0.0775 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 0.7390 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -5.6154 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -4.4783 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 3.9712 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 2.7322 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 0.5832 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 -0.2867 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 1.8025 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -2.0208 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4545 -1.1803 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0467 -0.5371 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2147 -1.0689 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9361 -2.0221 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 -4.0981 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -3.3446 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -4.1418 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -3.0255 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0336 2.7366 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0834 2.4184 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 4.1008 -1.3135 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 66 1 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 35 1 0 0 0 0 8 75 1 0 0 0 0 9 36 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 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 48 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 49 1 0 0 0 0 19 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 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 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 38 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 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 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-(4-hydroxy-4-methylpentyl)butanedioate

4.2 InChl

InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1

4.3 InChlKey

HYFHYPWGAURHIV-JFIAXGOJSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

CC(C)(CCC[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 39 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.80531 -2.38807 0 0
M  V30 2 C -0.946863 -1.87517 0 0
M  V30 3 C -0.459874 -1.00176 0 0
M  V30 4 C -0.0734551 -2.36216 0 0
M  V30 5 C -0.0584957 -3.36204 0 0
M  V30 6 C 0.814913 -3.84903 0 0
M  V30 7 C 1.67336 -3.33613 0 0
M  V30 8 C 2.18626 -4.19458 0 0
M  V30 9 C 1.69927 -5.06799 0 0
M  V30 10 O 2.21217 -5.92644 0 0
M  V30 11 O 0.699384 -5.08295 0 0
M  V30 12 C 0.212395 -5.95636 0 0
M  V30 13 C 2.53181 -2.82323 0 0
M  V30 14 O 3.40522 -3.31022 0 0
M  V30 15 O 2.51685 -1.82335 0 0
M  V30 16 C 3.3753 -1.31045 0 0
M  V30 17 C 3.46494 -0.314473 0 0
M  V30 18 C 2.68311 0.309017 0 0
M  V30 19 C 1.81708 -0.190983 0 0
M  V30 20 C 0.951057 0.309017 0 0
M  V30 21 C 0.951057 1.30902 0 0
M  V30 22 C 1.81708 1.80902 0 0
M  V30 23 C 2.68311 1.30902 0 0
M  V30 24 C 3.46494 1.93251 0 0
M  V30 25 C 4.43987 1.70999 0 0
M  V30 26 N 4.87375 0.809017 0 0
M  V30 27 C 4.43987 -0.0919519 0 0
M  V30 28 C 5.16266 -0.783015 0 0
M  V30 29 C 6.04326 -0.309146 0 0
M  V30 30 C 5.8647 0.674784 0 0
M  V30 31 C 4.95277 -0.950401 0 0
M  V30 32 C 4.29483 -1.70347 0 0
M  V30 33 O 4.51735 -2.6784 0 0
M  V30 34 C 5.47292 -2.97316 0 0
M  V30 35 O -2.22045e-16 1.61803 0 0
M  V30 36 C -0.587785 0.809017 0 0
M  V30 37 O 0 0 0 0
M  V30 38 O 1.16046 -2.47768 0 0
M  V30 39 O -1.45976 -1.01672 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 39
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 13
M  V30 10 1 7 38
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 12
M  V30 15 2 13 14
M  V30 16 1 13 15
M  V30 17 1 15 16
M  V30 18 1 16 32
M  V30 19 1 16 17
M  V30 20 1 17 27
M  V30 21 1 17 18
M  V30 22 1 18 23
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 20 37
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 35
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 26 30
M  V30 34 1 26 27
M  V30 35 1 27 28
M  V30 36 1 27 31
M  V30 37 1 28 29
M  V30 38 1 29 30
M  V30 39 2 31 32
M  V30 40 1 32 33
M  V30 41 1 33 34
M  V30 42 1 35 36
M  V30 43 1 36 37
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
百部	Root of Japanese Stemo	Radix Stemoe
半夏	tuber of Pinellia	Rhizoma Pinelliae
海南粗榧	Hainan Plumyew	Cephalotaxus hainanensis [Syn. Cephalotaxus mannii
核果粗榧	Drupaceous Plumyew	Cephalotaxus drupacea
日本粗榧	Japanese Plumyew	Cephalotaxus harringtonia
三尖杉	Fortune Plumyew	Cephalotaxus fortunei
三尖杉根	Radix Cephalotxi jortunei	-
中国粗榧职业	Chinese Plumyew Branch-leaf	Cephalotaxus sinensis [Syn. Cephalotaxus harringto

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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