3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
2.1290 -1.4049 -3.4579 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7350 -0.1817 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2169 -0.7086 1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 -0.4963 1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -0.4580 -1.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -2.3707 2.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8839 -1.0303 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 -1.7775 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 0.7518 0.7084 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.7074 -0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7361 0.8328 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1835 1.9380 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9836 0.2018 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 1.3765 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 -0.7890 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -2.5239 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1621 1.2102 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 -0.0370 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3836 1.6113 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 -2.0930 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 -1.8757 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 2.0425 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3043 3.2069 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 1.0563 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5997 3.4916 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 -0.2983 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 -1.5164 -2.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2162 -2.8658 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1582 1.6976 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8026 2.8396 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 2.2076 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9177 0.0180 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8504 0.8602 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2148 -0.7573 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3936 0.5754 -2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 1.7857 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 2.1626 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 -3.5297 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -2.6009 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7571 0.2331 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 -0.7304 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2233 -1.4228 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 -2.0191 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 -3.1184 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9162 1.8048 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 3.8715 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 2.0313 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 1.0833 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0383 0.2991 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 4.3880 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 -1.3716 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2754 -2.9404 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 -3.6836 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 -3.0495 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 15 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 21 2 0 0 0 0
7 26 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
10 19 1 0 0 0 0
10 25 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[1-chloroethoxycarbonyl(methyl)amino]pyridin-3-yl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
4.2 InChl
InChI=1S/C18H26ClN3O6/c1-12(19)27-17(25)22(6)15-13(8-7-9-20-15)11-26-14(23)10-21(5)16(24)28-18(2,3)4/h7-9,12H,10-11H2,1-6H3
4.3 InChlKey
KXWGVTDANRDXRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(OC(=O)N(C)C1=C(C=CC=N1)COC(=O)CN(C)C(=O)OC(C)(C)C)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
