CAS号:59-05-2-氨甲蝶呤 - Methotrexate-科华智慧

1. 主信息

英文名:	Methotrexate
中文名:	氨甲蝶呤
CAS编号:	59-05-2
化学分子式：	C₂₀H₂₂N₈O₅
化学分子量：	454.4 g/mol
SMILES：	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	Amethopterin Dicesium Salt Methotrexate Hydrate, Methotrexate Methotrexate Methotrexate Hydrate

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	50mg	HPLC≥98%	160	-20℃	现货	-
科华智慧	1g	ACS级，98%	48	-20℃	现货	-
科华智慧	5g	ACS级，98%	148	-20℃	现货	-
科华智慧	25g	ACS级，98%	512	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 55 57 0 1 0 0 0 0 0999 V2000 6.6948 -0.3640 -2.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 2.2752 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.1271 -2.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -4.4354 1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -3.2077 2.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 3.0043 0.4138 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7291 0.6932 -0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 0.7691 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 -0.5736 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -2.4846 -1.2627 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 -2.5150 1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 -0.5693 2.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -4.4229 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 0.2330 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3888 -0.9118 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 2.6776 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.2029 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 2.8117 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 2.0337 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 1.6911 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 2.1543 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 2.8791 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 -0.1094 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 1.8323 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 2.5571 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 1.3764 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 3.5500 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -3.2966 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 0.7122 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.5165 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -1.2067 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 -1.2314 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 -3.0753 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 1.0833 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -0.5609 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4586 -1.1542 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 -2.5956 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -1.9915 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 0.1981 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 3.4144 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 3.1795 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 1.9851 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 3.2833 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 1.4582 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 2.7170 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 3.7304 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 4.5128 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 2.8552 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 1.1749 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 -0.5696 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -5.1528 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 -1.1083 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 0.1910 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8250 -4.9084 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 -4.8869 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 50 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 51 1 0 0 0 0 5 28 2 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 26 1 0 0 0 0 8 30 2 0 0 0 0 9 29 1 0 0 0 0 9 31 2 0 0 0 0 10 31 1 0 0 0 0 10 33 2 0 0 0 0 11 32 2 0 0 0 0 11 33 1 0 0 0 0 12 32 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 33 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 28 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

4.2 InChl

InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

4.3 InChlKey

FBOZXECLQNJBKD-ZDUSSCGKSA-N

4.4 Canonical SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

4.5 lsomeric SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 2.5 0 0
M  V30 2 N -0.866025 1.5 0 0
M  V30 3 C -1.73205 1 0 0
M  V30 4 C -2.59808 1.5 0 0
M  V30 5 C -3.4641 1 0 0
M  V30 6 N -4.33013 1.5 0 0
M  V30 7 C -4.33013 2.5 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 N -2.59808 2.5 0 0
M  V30 10 C -3.4641 4 0 0
M  V30 11 N -4.33013 4.5 0 0
M  V30 12 C -5.19615 4 0 0
M  V30 13 N -5.19615 3 0 0
M  V30 14 N -6.06218 4.5 0 0
M  V30 15 N -2.59808 4.5 0 0
M  V30 16 C -1.15008e-16 1 0 0
M  V30 17 C 0.866025 1.5 0 0
M  V30 18 C 1.73205 1 0 0
M  V30 19 C 1.73205 1.97215e-31 0 0
M  V30 20 C 0.866025 -0.5 0 0
M  V30 21 C 0 -0 0 0
M  V30 22 C 2.59808 -0.5 0 0
M  V30 23 O 2.59808 -1.5 0 0
M  V30 24 N 3.4641 -8.88178e-16 0 0
M  V30 25 C 4.33013 -0.5 0 0
M  V30 26 C 4.33013 -1.5 0 0
M  V30 27 C 5.19615 -2 0 0
M  V30 28 C 5.19615 -3 0 0
M  V30 29 O 6.06218 -3.5 0 0
M  V30 30 O 4.33013 -3.5 0 0
M  V30 31 C 5.19615 -1.55431e-15 0 0
M  V30 32 O 6.06218 -0.5 0 0
M  V30 33 O 5.19615 1 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 16
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 7 13
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 10
M  V30 13 2 10 11
M  V30 14 1 10 15
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 14
M  V30 18 1 16 21
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 1 19 22
M  V30 24 2 20 21
M  V30 25 2 22 23
M  V30 26 1 22 24
M  V30 27 1 24 25
M  V30 28 1 25 26
M  V30 29 1 25 31
M  V30 30 1 26 27
M  V30 31 1 27 28
M  V30 32 2 28 29
M  V30 33 1 28 30
M  V30 34 2 31 32
M  V30 35 1 31 33
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