CAS号:738-70-5-甲氧苄啶 - Trimethoprim-科华智慧

1. 主信息

英文名:	Trimethoprim
中文名:	甲氧苄啶
CAS编号:	738-70-5
化学分子式：	C₁₄H₁₈N₄O₃
化学分子量：	290.32 g/mol
SMILES：	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
来源：	合成化合物
结构类型：	-
其它名称或标识：	Proloprim Trimethoprim Trimpex

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	100mg	HPLC≥98%	96	2-8℃	现货	-
科华智慧	1.2ml	100μg/ml in methanol	152	2-8℃	现货	-
科华智慧	1.2ml	1000μg/ml in methanol	312	2-8℃	现货	-
科华智慧	5g	99%	24	2-8℃	现货	-
科华智慧	25g	99%	44	2-8℃	现货	-
科华智慧	100g	99%	132	2-8℃	现货	-
科华智慧	500g	99%	592	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 39 40 0 0 0 0 0 0 0999 V2000 -2.6987 2.5018 0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -2.1358 -0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 0.3515 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -0.9052 -0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 1.4185 -0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 -2.4149 0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3815 0.6079 -1.6816 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -0.3313 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -0.1509 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 -0.1025 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 -1.2361 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 1.1031 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 1.2718 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 -1.0674 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 0.1866 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -1.1049 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 1.1476 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 0.3616 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 3.3649 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 -2.9217 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 0.0555 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 0.3682 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 -1.3085 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -2.2209 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 1.9535 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 2.0000 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -2.7382 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -3.1115 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 2.9157 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 3.5850 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 4.3018 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -2.3133 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 -3.3698 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -3.7236 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 -0.9600 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 0.1809 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7903 0.7505 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 1.5430 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -0.1541 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 16 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 17 26 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

4.2 InChl

InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

4.3 InChlKey

IEDVJHCEMCRBQM-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -2.5 0 0
M  V30 2 O 4.33013 -1.5 0 0
M  V30 3 C 3.4641 -1 0 0
M  V30 4 C 2.59808 -1.5 0 0
M  V30 5 C 1.73205 -1 0 0
M  V30 6 C 1.73205 -3.05311e-16 0 0
M  V30 7 C 2.59808 0.5 0 0
M  V30 8 C 3.4641 -5.55112e-17 0 0
M  V30 9 O 4.33013 0.5 0 0
M  V30 10 C 4.33013 1.5 0 0
M  V30 11 O 2.59808 1.5 0 0
M  V30 12 C 1.73205 2 0 0
M  V30 13 C 0.866025 -1.5 0 0
M  V30 14 C 1.53599e-15 -1 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 N -1.73205 -1 0 0
M  V30 17 C -1.73205 -1.91513e-15 0 0
M  V30 18 N -0.866025 0.5 0 0
M  V30 19 C 0 0 0 0
M  V30 20 N 0.866025 0.5 0 0
M  V30 21 N -2.59808 0.5 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 13
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 11
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 11 12
M  V30 14 1 13 14
M  V30 15 1 14 19
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 1 17 21
M  V30 21 2 18 19
M  V30 22 1 19 20
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