3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
0.7415 -0.8471 -0.0546 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 0.8242 -0.6812 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 -0.4189 0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 -1.2409 -0.6920 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0366 1.1733 -0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4667 -1.1848 -0.3706 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 2.9999 0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 -0.4380 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 -1.0055 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -1.6218 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 -1.7246 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 0.8388 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4929 2.0502 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 -0.4451 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6508 -0.2054 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 -0.9036 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1549 2.1494 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -2.0651 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 -0.4929 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 -1.0300 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0131 -2.6263 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 -2.2308 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 -2.3386 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 1.6063 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 0.3703 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 1.9143 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0772 2.9260 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4380 2.2707 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8552 -0.7215 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9667 1.3761 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 -0.3106 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3338 -1.8500 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7712 -0.3994 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 8 1 0 0 0 0
4 14 2 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 15 2 0 0 0 0
6 16 1 0 0 0 0
7 17 3 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 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)methylsulfanyl]ethyl]guanidine
4.2 InChl
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
4.3 InChlKey
AQIXAKUUQRKLND-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=CN1)CSCCNC(=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
