3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
0.6061 0.5219 -0.5377 S 0 0 1 0 0 0 0 0 0 0 0 0
1.1831 0.9223 -1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 -0.9760 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 0.4988 -0.7628 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 -1.1948 1.3251 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 -1.1320 0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7865 1.0926 1.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 -2.7702 -1.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 0.8997 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5612 1.8248 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 -0.0220 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 1.7827 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 0.1480 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 1.2167 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 -1.7524 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4030 0.2105 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7822 0.7363 2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 -2.0070 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3611 0.7867 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1507 1.9424 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0632 2.7941 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 1.6721 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5466 1.9257 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 2.6009 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1768 -0.2112 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7870 -1.1966 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 2.2003 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7112 1.2275 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2204 1.0772 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 -2.7045 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6382 -1.3869 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7354 0.4597 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9717 1.6056 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4303 -0.0715 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 15 2 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 18 3 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine
4.2 InChl
InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
4.3 InChlKey
HOJLJLYVNQFCRE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=CN1)CS(=O)CCNC(=NC)NC#N
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
