CAS号:24316-19-6-三尖杉碱 - Omacetaxine-科华智慧

1. 主信息

英文名:	Omacetaxine
中文名:	三尖杉碱
CAS编号:	24316-19-6
化学分子式：	C₁₈H₂₁NO₄
化学分子量：	315.4 g/mol
SMILES：	COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1O)OCO5
来源：	三尖杉
结构类型：	其他生物碱类
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%	240	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 44 48 0 1 0 0 0 0 0999 V2000 -0.5755 2.5604 -0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 2.4014 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 0.1838 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -0.0033 0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -1.7717 0.5257 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.7130 -0.8124 -0.4894 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6352 0.2045 -1.0199 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1206 -1.7892 -1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 1.6104 -0.9934 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1917 -2.9116 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 -2.9728 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 0.0707 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 0.1378 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 -1.2832 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 1.3552 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 0.0014 1.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 0.0400 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 0.1980 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -0.0155 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 0.1426 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 0.0367 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 2.5282 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 0.0886 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 -0.0278 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 -2.1448 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 -1.3539 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 1.9965 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 -2.7818 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 -3.8363 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 -2.8735 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -3.9145 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 -0.3020 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 -2.0721 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -1.1212 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 0.1043 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 0.8819 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 0.2849 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 3.3878 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 -0.0947 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 1.7106 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 3.4640 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 2.5794 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9082 0.9756 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 -0.8009 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 38 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(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-ol

4.2 InChl

InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1

4.3 InChlKey

YMNCVRSYJBNGLD-KURKYZTESA-N

4.4 Canonical SMILES

COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1O)OCO5

4.5 lsomeric SMILES

COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.7843 -4.97661 0 0
M  V30 2 O 4.51735 -4.29643 0 0
M  V30 3 C 4.29483 -3.32151 0 0
M  V30 4 C 4.95277 -2.56843 0 0
M  V30 5 C 4.43987 -1.70999 0 0
M  V30 6 C 5.16266 -2.40105 0 0
M  V30 7 C 6.04326 -1.92718 0 0
M  V30 8 C 5.8647 -0.94325 0 0
M  V30 9 N 4.87375 -0.809017 0 0
M  V30 10 C 4.43987 0.0919519 0 0
M  V30 11 C 3.46494 0.314473 0 0
M  V30 12 C 2.68311 -0.309017 0 0
M  V30 13 C 1.81708 0.190983 0 0
M  V30 14 C 0.951057 -0.309017 0 0
M  V30 15 C 0.951057 -1.30902 0 0
M  V30 16 C 1.81708 -1.80902 0 0
M  V30 17 C 2.68311 -1.30902 0 0
M  V30 18 C 3.46494 -1.93251 0 0
M  V30 19 C 3.3753 -2.92848 0 0
M  V30 20 O 2.51685 -3.44138 0 0
M  V30 21 O -7.77156e-16 -1.61803 0 0
M  V30 22 C -0.587785 -0.809017 0 0
M  V30 23 O 0 0 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 19
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 18
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 17
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 23
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 15 21
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 21 22
M  V30 27 1 22 23
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