CAS号:59-30-3-叶酸 - Folic Acid-科华智慧

1. 主信息

英文名:	Folic Acid
中文名:	叶酸
CAS编号:	59-30-3
化学分子式：	C₁₉H₁₉N₇O₆
化学分子量：	441.4 g/mol
SMILES：	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
来源：	-
结构类型：	-
其它名称或标识：	B9, Vitamin Folacin Folate Folic Acid Folic Acid, (D)-Isomer

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	100mg	HPLC≥98%	144	点击购买	2-8℃	现货	-
科华智慧	25g	BR，97%	48	点击购买	2-8℃	现货	-
科华智慧	100g	BR，97%	144	点击购买	2-8℃	现货	-
科华智慧	500g	BR，97%	656	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 51 53 0 1 0 0 0 0 0999 V2000 8.0491 1.4182 -1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 1.6200 1.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0108 1.3252 -2.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -4.0838 -0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6945 -3.0943 1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 -2.9204 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 0.8276 -0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 0.9081 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -0.5710 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9069 1.7503 -0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7726 -1.8360 -0.4395 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8097 0.4978 -0.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6859 -0.8042 -1.3041 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2009 0.8273 -0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7744 -0.4895 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 -1.7401 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 1.2302 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 1.1468 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 1.1983 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 0.9878 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 0.7288 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 0.9708 1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 1.2436 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 0.8911 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 1.1640 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 -3.0138 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 0.6457 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 -0.5927 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 1.7843 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 0.5378 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -1.8968 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4056 -0.6611 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 1.6400 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 -0.3918 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 -0.6519 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 -1.6163 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -1.8775 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 0.4399 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 1.5573 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -0.1978 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 0.8888 2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 1.4123 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 0.9798 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 0.7540 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 1.2477 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 2.7670 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 1.6738 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2907 -2.7061 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1925 -4.9084 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2237 -0.0031 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1334 -1.7130 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 26 1 0 0 0 0 4 49 1 0 0 0 0 5 26 2 0 0 0 0 6 31 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 20 1 0 0 0 0 8 21 1 0 0 0 0 8 43 1 0 0 0 0 9 27 1 0 0 0 0 9 28 2 0 0 0 0 10 29 1 0 0 0 0 10 30 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 48 1 0 0 0 0 12 30 1 0 0 0 0 12 32 2 0 0 0 0 13 32 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 26 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 46 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-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

4.2 InChl

InChI=1S/C19H19N7O6/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/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

4.3 InChlKey

OVBPIULPVIDEAO-LBPRGKRZSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N

4.5 lsomeric SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N

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 6.06218 -3.5 0 0
M  V30 2 C 5.19615 -3 0 0
M  V30 3 C 5.19615 -2 0 0
M  V30 4 C 6.06218 -1.5 0 0
M  V30 5 C 6.9282 -2 0 0
M  V30 6 C 6.9282 -3 0 0
M  V30 7 C 7.79423 -3.5 0 0
M  V30 8 O 8.66025 -3 0 0
M  V30 9 N 7.79423 -4.5 0 0
M  V30 10 C 8.66025 -5 0 0
M  V30 11 C 8.66025 -6 0 0
M  V30 12 C 9.52628 -6.5 0 0
M  V30 13 C 9.52628 -7.5 0 0
M  V30 14 O 8.66025 -8 0 0
M  V30 15 O 10.3923 -8 0 0
M  V30 16 C 9.52628 -4.5 0 0
M  V30 17 O 10.3923 -5 0 0
M  V30 18 O 9.52628 -3.5 0 0
M  V30 19 N 4.33013 -1.5 0 0
M  V30 20 C 3.4641 -2 0 0
M  V30 21 C 2.59808 -1.5 0 0
M  V30 22 C 1.73205 -2 0 0
M  V30 23 N 0.866025 -1.5 0 0
M  V30 24 C 0.866025 -0.5 0 0
M  V30 25 C 1.73205 9.99201e-16 0 0
M  V30 26 N 2.59808 -0.5 0 0
M  V30 27 C 1.73205 1 0 0
M  V30 28 O 2.59808 1.5 0 0
M  V30 29 N 0.866025 1.5 0 0
M  V30 30 C -6.95882e-16 1 0 0
M  V30 31 N 0 0 0 0
M  V30 32 N -0.866025 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 19
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 16
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 2 16 17
M  V30 19 1 16 18
M  V30 20 1 19 20
M  V30 21 1 20 21
M  V30 22 1 21 26
M  V30 23 2 21 22
M  V30 24 1 22 23
M  V30 25 2 23 24
M  V30 26 1 24 31
M  V30 27 1 24 25
M  V30 28 2 25 26
M  V30 29 1 25 27
M  V30 30 2 27 28
M  V30 31 1 27 29
M  V30 32 1 29 30
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
北海当归	Northsea Angelica	Angelica acutiloba var. sugiyamae
菠菜	Spinish	Spinacia oleracea
蚕沙	Bombyx Mori L.	-
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
川芎	Chuanxiong rhizome, Szechuan lovage root	Radix chuanxiong；Rhizoma Chuanxiong
醋柳果	Seabuckthorn Fruit Equivalent plant: Hippophae rha	Hippophae rhamnoides
东当归	Acutelobed Angelica	Angelica acutiloba [Syn. Ligusticum acutilobum]
广枣	fruit of Axillary choerospondias	Fructus Choerospondiatis
黑豆	Black bean	Semen Glycine Max
黑芝麻	Black Sesame	Semen Sesami Nigrum

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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