CAS号:1185737-16-9-甜菊醇-19-葡萄糖苷 - 5-(3-Aminopropyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione-科华智慧

1. 主信息

英文名:	5-(3-Aminopropyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
中文名:	甜菊醇-19-葡萄糖苷
CAS编号:	1185737-16-9
化学分子式：	C₁₂H₁₉N₃O₅
化学分子量：	285.30 g/mol
SMILES：	C1C(C(OC1N2C=C(C(=O)NC2=O)CCCN)CO)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

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	20mg	HPLC≥98%	3040	-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 39 40 0 1 0 0 0 0 0999 V2000 2.1577 -0.0970 -0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -1.3376 2.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -2.2422 -2.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 3.5023 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 1.8073 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 1.2256 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 2.6435 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 -3.3602 1.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 0.9551 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3720 -0.4057 1.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2013 0.4996 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 -1.0906 -0.1492 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0331 -1.6175 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 0.1762 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 2.5252 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 0.2928 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 -0.8509 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 1.6322 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1897 -1.5564 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 -2.7018 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 1.8443 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 0.1849 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 1.3331 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -0.0623 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 -1.9120 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 -0.8007 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 -2.3495 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 -0.8042 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -0.8333 2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -1.5717 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 -0.5072 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 3.5705 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -1.9448 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 -0.8389 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 -2.5704 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 -3.4343 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 -2.3197 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 -4.1527 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -3.7453 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 35 1 0 0 0 0 4 15 2 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 32 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-(3-aminopropyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

4.2 InChl

InChI=1S/C12H19N3O5/c13-3-1-2-7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10/h5,8-10,16-17H,1-4,6,13H2,(H,14,18,19)

4.3 InChlKey

XSQLSBQNMAQBSL-UHFFFAOYSA-N

4.4 Canonical SMILES

C1C(C(OC1N2C=C(C(=O)NC2=O)CCCN)CO)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.83658 0.994522 0 0
M  V30 2 C 2.81473 1.20243 0 0
M  V30 3 C 3.31473 0.336408 0 0
M  V30 4 O 2.6456 -0.406737 0 0
M  V30 5 C 1.73205 -7.77156e-16 0 0
M  V30 6 N 0.866025 -0.5 0 0
M  V30 7 C 0.866025 -1.5 0 0
M  V30 8 C 2.22045e-16 -2 0 0
M  V30 9 C -0.866025 -1.5 0 0
M  V30 10 O -1.73205 -2 0 0
M  V30 11 N -0.866025 -0.5 0 0
M  V30 12 C 0 -0 0 0
M  V30 13 O -9.99201e-16 1 0 0
M  V30 14 C -2.22045e-16 -3 0 0
M  V30 15 C -0.866025 -3.5 0 0
M  V30 16 C -0.866025 -4.5 0 0
M  V30 17 N -1.73205 -5 0 0
M  V30 18 C 4.30925 0.23188 0 0
M  V30 19 O 4.89703 1.0409 0 0
M  V30 20 O 3.22146 2.11598 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 20
M  V30 5 1 3 4
M  V30 6 1 3 18
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 12
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 14
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 18 19
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