CAS号:1818-71-9-巴豆苷; 异鸟苷 - Crotonoside-科华智慧

1. 主信息

英文名:	Crotonoside
中文名:	巴豆苷; 异鸟苷
CAS编号:	1818-71-9
化学分子式：	C₁₀H₁₃N₅O₅
化学分子量：	283.24 g/mol
SMILES：	C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N
来源：	巴豆
结构类型：	核苷/核苷酸类
其它名称或标识：	1,2-Dihydro-2-oxoadenosine 2'-deoxyisoguanosine 2-Hydroxyadenosine crotonoside isoguanosine

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	20mg	HPLC≥98%	320	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 33 35 0 1 0 0 0 0 0999 V2000 -2.2751 -0.3326 1.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 2.2372 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4998 2.2744 0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 -2.4416 0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 2.4772 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -0.3384 0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 -2.1908 -0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 1.2908 0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 0.2546 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -2.0649 -0.5281 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 0.9966 -0.8288 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2186 0.4606 0.4902 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2354 1.1142 -0.5477 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4934 -0.1101 0.3187 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7941 -1.3666 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 0.1276 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 -1.6785 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -1.1077 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -1.0029 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 1.4008 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 0.2893 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 1.2689 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 1.1751 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 0.0595 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -1.6391 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -1.2314 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 2.1005 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 -2.2294 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 2.1903 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 -3.2287 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 0.3404 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -2.9815 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 -1.9234 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 20 2 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 20 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 31 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one

4.2 InChl

InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

4.3 InChlKey

MIKUYHXYGGJMLM-UUOKFMHZSA-N

4.4 Canonical SMILES

C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N

4.5 lsomeric SMILES

C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.12803 -0.452327 0 0
M  V30 2 N -3.12255 -0.347798 0 0
M  V30 3 C -3.33046 0.63035 0 0
M  V30 4 C -4.19649 1.13035 0 0
M  V30 5 N -4.19649 2.13035 0 0
M  V30 6 C -3.33046 2.63035 0 0
M  V30 7 O -3.33046 3.63035 0 0
M  V30 8 N -2.46444 2.13035 0 0
M  V30 9 C -2.46444 1.13035 0 0
M  V30 10 N -1.72129 0.461219 0 0
M  V30 11 C -0.743145 0.669131 0 0
M  V30 12 C -0.336408 1.58268 0 0
M  V30 13 C 0.658114 1.47815 0 0
M  V30 14 C 0.866025 0.5 0 0
M  V30 15 O -0 -0 0 0
M  V30 16 C 1.77957 0.0932634 0 0
M  V30 17 O 1.8841 -0.901259 0 0
M  V30 18 O 1.32724 2.22129 0 0
M  V30 19 O -0.836408 2.4487 0 0
M  V30 20 N -5.06251 0.63035 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 3 9
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 20
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 15
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 12 19
M  V30 18 1 13 14
M  V30 19 1 13 18
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
巴豆	Croton Fruit	Fructus Crotonis
八角莲	Dysosmae Verspiellis Rhixoma Et Radix	-

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型