3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-1.1151 -2.6307 0.9842 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0574 1.6989 1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -0.2868 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9608 1.2163 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 -0.8360 0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 2.6955 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4375 -0.5105 0.6036 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 -1.7913 -0.9332 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 0.0966 -1.6289 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 -0.1082 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -0.7342 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 -1.0374 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3069 1.3494 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 -0.0277 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7197 0.2720 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 -1.0334 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 1.4137 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 0.4057 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 0.5975 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -0.7492 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4864 -0.3761 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0519 -1.7155 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -0.8285 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8298 -2.0810 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2743 -0.9631 -3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7117 -0.8006 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 2.0369 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 1.5409 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 1.6114 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3109 1.2759 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4427 0.3277 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 -0.0087 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 3.0059 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 3.4029 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 -2.4956 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1281 -1.8880 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 0.9258 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 -0.0845 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 19 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 14 2 0 0 0 0
4 17 1 0 0 0 0
5 16 2 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 19 1 0 0 0 0
7 20 2 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 20 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide
4.2 InChl
InChI=1S/C11H18ClN7O/c1-4-19(5(2)3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20)
4.3 InChlKey
QDERNBXNXJCIQK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)C
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
