3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
4.8034 -2.6661 0.9296 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9538 -1.3818 -0.7754 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2521 -0.3159 -1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 -2.7512 -1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6908 1.6057 -0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5089 1.7043 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 -0.9739 0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 1.0387 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 2.1938 -0.8810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 4.2244 -0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 2.8516 1.3849 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 -0.1924 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 -1.3662 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 -0.9708 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2318 0.0409 2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 1.1242 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -0.1893 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8678 -0.1698 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3918 -2.5298 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5128 -1.3458 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 -2.5218 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 0.9795 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8859 -1.3054 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5587 -0.1058 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 3.0231 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9763 -0.7784 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 -2.0002 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9545 -0.5107 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8061 -1.0234 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1537 0.6256 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 -0.9068 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4408 0.5971 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 0.7129 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1611 -3.4553 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 -3.4535 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6239 -0.0177 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5114 2.4568 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 4.4920 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7011 4.8761 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 3.5611 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 2.0191 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
5 16 1 0 0 0 0
5 37 1 0 0 0 0
6 16 2 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 22 2 0 0 0 0
8 24 1 0 0 0 0
9 22 1 0 0 0 0
9 25 2 0 0 0 0
10 25 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 25 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 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 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 35 1 0 0 0 0
23 24 2 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19)
4.3 InChlKey
XSDAXWRCPTYNOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl
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
