CAS号:1072789-38-8-水蛭胺B - Hirudonucleodisulfide B-科华智慧

1. 主信息

英文名:	Hirudonucleodisulfide B
中文名:	水蛭胺B
CAS编号:	1072789-38-8
化学分子式：	C₁₁H₁₀N₄O₄S₂
化学分子量：	326.4 g/mol
SMILES：	CSC1=C(SC2=C1N=C3C(=N2)NC(=O)NC3=O)C(CO)O
来源：	-
结构类型：	酰胺类
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	4800	点击购买	-20℃，避光	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 31 33 0 1 0 0 0 0 0999 V2000 1.7575 -1.8485 -0.1059 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 2.3732 -0.6565 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 -1.1606 -1.6096 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -0.2395 1.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 2.5021 -0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5382 -1.3111 0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 1.1155 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -1.7186 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -1.4983 0.2238 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 0.5977 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -0.3707 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 -0.4031 -0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3715 0.3147 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 0.7064 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 -1.0561 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 0.4542 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 -0.9143 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 -1.0128 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 1.2882 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 -0.7778 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 2.9595 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 0.6090 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -2.0546 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8485 -1.0040 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 -2.5054 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1478 1.1491 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 -1.1290 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 4.0097 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 2.3769 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 2.8696 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 -0.6435 2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 31 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 15 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 9 25 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-(1,2-dihydroxyethyl)-6-methylsulfanyl-1H-thieno[3,2-g]pteridine-2,4-dione

4.2 InChl

InChI=1S/C11H10N4O4S2/c1-20-7-4-10(21-6(7)3(17)2-16)13-8-5(12-4)9(18)15-11(19)14-8/h3,16-17H,2H2,1H3,(H2,13,14,15,18,19)

4.3 InChlKey

LNVKHOHWZGZHHS-UHFFFAOYSA-N

4.4 Canonical SMILES

CSC1=C(SC2=C1N=C3C(=N2)NC(=O)NC3=O)C(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 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.8363 0.967985 0 0
M  V30 2 S 3.85815 0.760074 0 0
M  V30 3 C 3.54913 -0.190983 0 0
M  V30 4 C 4.13692 -1 0 0
M  V30 5 S 3.54913 -1.80902 0 0
M  V30 6 C 2.59808 -1.5 0 0
M  V30 7 C 2.59808 -0.5 0 0
M  V30 8 N 1.73205 -6.10623e-16 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 N 1.73205 -2 0 0
M  V30 12 N 0 -2 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 O -1.73205 -2 0 0
M  V30 15 N -0.866025 -0.5 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 O -1.97065e-15 1 0 0
M  V30 18 C 5.13692 -1 0 0
M  V30 19 C 5.63692 -1.86603 0 0
M  V30 20 O 5.13692 -2.73205 0 0
M  V30 21 O 5.63692 -0.133975 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 7
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 18
M  V30 7 1 5 6
M  V30 8 1 6 11
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 9 16
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 12
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 18 19
M  V30 22 1 18 21
M  V30 23 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