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
0.8920 -0.8407 1.4394 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 1.3408 -0.5685 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 -0.6856 0.4214 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3504 -0.7265 0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7369 1.0302 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 -0.7953 -1.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0378 2.1229 2.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0899 -0.3404 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 -1.2776 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3433 -2.1666 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3467 -1.8924 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 0.9382 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 1.8016 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 0.3086 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 -0.1942 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 -0.2356 -2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3584 1.6125 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 -1.2589 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -2.2967 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 -2.2391 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 -3.1230 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 -2.7392 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 -1.8287 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 2.2372 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 -0.1821 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5655 2.3789 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4214 2.5056 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 1.2091 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1796 0.3749 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 1.4255 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1936 0.7597 -2.7305 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4246 -0.1966 -1.8404 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5953 -0.8797 -3.2375 H 1 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
M ISO 3 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(trideuteriomethyl)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)/i2D3
4.3 InChlKey
AQIXAKUUQRKLND-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=C(N=CN1)CSCCNC(=NC)NC#N
4.5 lsomeric SMILES
[2H]C([2H])([2H])N=C(NCCSCC1=C(NC=N1)C)NC#N
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
