3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-0.2565 -7.0885 -0.2451 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2143 2.1922 0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0146 3.6554 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0804 -0.9528 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 1.5222 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2431 0.1976 0.8157 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 -1.5902 -0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2448 0.7026 -1.5271 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7104 -3.5906 -1.4776 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 1.6753 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 0.6068 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 2.0131 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 1.1326 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2554 2.4778 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 2.9139 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 0.7811 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 2.9123 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9150 0.6680 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8650 2.0218 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9950 2.4665 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 0.2221 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6544 0.6569 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0423 3.0882 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 -0.7014 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6477 -0.1994 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 0.1525 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 -2.9230 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3666 -3.4300 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7194 3.4867 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -4.7380 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2470 -4.8589 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8314 -5.4729 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 0.6026 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0991 3.7894 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 -0.0459 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 3.9634 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 -0.0623 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8012 3.1698 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 -0.8245 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 4.0772 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 -1.2614 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9794 -0.4661 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2856 0.6222 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8145 -1.0702 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3910 1.1673 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 -0.3365 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0943 -0.4124 2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2045 0.3557 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 -2.9274 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 3.4419 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3663 4.2448 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5023 3.7553 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5814 -5.1736 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2216 -5.3792 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 19 1 0 0 0 0
2 29 1 0 0 0 0
3 14 2 0 0 0 0
4 24 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
7 41 1 0 0 0 0
8 22 2 0 0 0 0
8 48 1 0 0 0 0
9 27 2 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
15 23 2 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
23 40 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide
4.2 InChl
InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
4.3 InChlKey
XHOLNRLADUSQLD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)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
