3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-5.8116 1.3877 0.6987 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1865 0.3597 -0.3773 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 0.3259 0.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7744 2.5231 -0.5750 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 -0.9357 -0.7345 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0303 -2.4497 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 -0.1360 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 -2.8090 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 -0.7388 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -1.9453 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -0.2925 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 0.5398 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7037 0.4114 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 1.2446 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1506 1.1004 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2675 1.4145 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -0.6525 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -2.9574 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0581 -2.7923 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 0.9259 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -0.4347 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0863 -3.8753 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3222 -2.5599 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 -2.4332 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 -1.7246 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -1.3392 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 0.0232 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 0.2127 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9826 1.5937 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -0.6428 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7073 0.7183 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7272 0.9515 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4474 2.3020 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 -0.5143 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4863 0.0604 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2054 1.4197 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8429 1.7165 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3307 3.3653 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8369 2.5380 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 3 1 0 0 0 0
2 9 2 0 0 0 0
3 16 1 0 0 0 0
3 34 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-(2-hexylcyclopentylidene)amino]thiourea
4.2 InChl
InChI=1S/C12H23N3S/c1-2-3-4-5-7-10-8-6-9-11(10)14-15-12(13)16/h10H,2-9H2,1H3,(H3,13,15,16)/b14-11+
4.3 InChlKey
OWGUSBISUVLUJF-SDNWHVSQSA-N
4.4 Canonical SMILES
CCCCCCC1CCCC1=NNC(=S)N
4.5 lsomeric SMILES
CCCCCCC\1CCC/C1=N\NC(=S)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
