CAS号:135-16-0-四氢叶酸 - Tetrahydrofolic acid-科华智慧

1. 主信息

英文名:	Tetrahydrofolic acid
中文名:	四氢叶酸
CAS编号:	135-16-0
化学分子式：	C₁₉H₂₃N₇O₆
化学分子量：	445.4 g/mol
SMILES：	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
来源：	-
结构类型：	-
其它名称或标识：	5,6,7,8-tetrahydrofolic acid 5,6,7,8-tetrahydrofolic acid, (D-(-))-isomer 5,6,7,8-tetrahydrofolic acid, (L)-isomer 5,6,7,8-tetrahydrofolic acid, ion (2-)-isomer tetrahydrofolate

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	25mg	65%(HPLC)	480	点击购买	-20℃	现货	-
科华智慧	100mg	65%(HPLC)	1200	点击购买	-20℃	现货	-
科华智慧	500mg	65%(HPLC)	4800	点击购买	-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 -4.6167 -1.3023 -2.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 1.8115 1.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 0.7589 -1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 0.9060 -2.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 -4.3911 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 -3.4072 1.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 0.9779 -0.9891 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 0.8738 1.4039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 1.9129 -0.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 -1.4477 1.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -2.4580 -0.9833 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 0.8023 -0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9912 -3.6836 0.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 2.1142 -0.1028 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5075 2.1972 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 1.9720 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 -0.1738 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8425 -0.2771 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1694 -1.3448 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 1.7892 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 0.5796 0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4170 -2.4896 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 -0.7627 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 1.7404 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 1.7144 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 1.5417 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 1.6167 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.5907 1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 -2.0144 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 1.4116 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 0.7530 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 -3.3115 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 3.0317 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 2.8551 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 2.6225 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 1.0637 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 2.8343 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0911 0.9541 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3522 0.7969 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 1.9778 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 1.3875 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8183 -3.3012 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 -0.8294 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5847 -0.7801 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 1.8045 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 1.7481 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 0.4191 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 1.6138 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 1.5292 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 -2.0397 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 -1.9862 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4623 -3.7995 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9624 -4.4855 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1933 0.8871 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -5.2342 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 30 2 0 0 0 0 3 31 1 0 0 0 0 3 54 1 0 0 0 0 4 31 2 0 0 0 0 5 32 1 0 0 0 0 5 55 1 0 0 0 0 6 32 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 39 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 40 1 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 11 42 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 12 47 1 0 0 0 0 13 22 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 21 41 1 0 0 0 0 23 29 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 29 51 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-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

4.2 InChl

InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1

4.3 InChlKey

MSTNYGQPCMXVAQ-KIYNQFGBSA-N

4.4 Canonical SMILES

C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

4.5 lsomeric SMILES

C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=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 32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -0.5 0 0
M  V30 2 C 3.4641 -1.88738e-15 0 0
M  V30 3 N 3.4641 1 0 0
M  V30 4 C 4.33013 1.5 0 0
M  V30 5 C 5.19615 1 0 0
M  V30 6 N 5.19615 -3.16414e-15 0 0
M  V30 7 N 6.06218 1.5 0 0
M  V30 8 C 6.06218 2.5 0 0
M  V30 9 N 5.19615 3 0 0
M  V30 10 C 4.33013 2.5 0 0
M  V30 11 O 3.4641 3 0 0
M  V30 12 N 6.9282 3 0 0
M  V30 13 C 2.59808 -0.5 0 0
M  V30 14 N 1.73205 -1.05471e-15 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 C 1.64684e-16 -2 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C -0.866025 -0.5 0 0
M  V30 20 C 0 0 0 0
M  V30 21 C -1.73205 -2 0 0
M  V30 22 O -2.59808 -1.5 0 0
M  V30 23 N -1.73205 -3 0 0
M  V30 24 C -2.59808 -3.5 0 0
M  V30 25 C -3.4641 -3 0 0
M  V30 26 C -4.33013 -3.5 0 0
M  V30 27 C -5.19615 -3 0 0
M  V30 28 O -5.19615 -2 0 0
M  V30 29 O -6.06218 -3.5 0 0
M  V30 30 C -2.59808 -4.5 0 0
M  V30 31 O -3.4641 -5 0 0
M  V30 32 O -1.73205 -5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 13
M  V30 5 1 3 4
M  V30 6 1 4 10
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 12
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 15 20
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 1 18 21
M  V30 23 2 19 20
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 26 1 23 24
M  V30 27 1 24 25
M  V30 28 1 24 30
M  V30 29 1 25 26
M  V30 30 1 26 27
M  V30 31 2 27 28
M  V30 32 1 27 29
M  V30 33 2 30 31
M  V30 34 1 30 32
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