3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
3.7786 -0.6794 -0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8100 0.6712 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9446 -1.3860 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 0.9614 0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2129 0.7965 0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 0.3723 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 -0.4175 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 -0.5598 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 0.5135 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6557 0.2277 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6896 -0.2701 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -0.2896 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 0.1600 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0588 -1.3511 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8888 1.2511 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 1.0084 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1835 1.0364 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2113 -1.0993 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -1.0356 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 -1.2102 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 -1.2179 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 1.1183 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 1.2167 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7093 0.8706 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6947 0.8709 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6797 -0.8445 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7067 -0.9482 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 -1.6742 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5951 -1.7347 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1053 -1.6763 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6233 -1.8122 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9539 -1.2947 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 -2.3295 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2688 1.8086 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0905 0.2888 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3987 0.8728 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3583 0.8418 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0304 2.3361 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
1 28 1 0 0 0 0
2 11 1 0 0 0 0
2 13 2 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 12 2 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 14 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]ethanimidamide
4.2 InChl
InChI=1S/C10H23N5/c1-9(11)14-7-5-3-4-6-8-15-10(12)13-2/h3-8H2,1-2H3,(H2,11,14)(H3,12,13,15)
4.3 InChlKey
SAGIGHPRUJPLKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=NCCCCCCNC(=NC)N)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
