3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
5.6617 -1.4991 -1.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0915 0.0129 -2.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6617 0.2914 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 -1.4039 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6022 2.3379 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5125 -3.4833 0.2955 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.4116 -3.5236 0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9663 0.2371 0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9924 2.5817 -0.6387 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4140 -2.9096 0.4920 N 0 3 0 0 0 0 0 0 0 0 0 0
5.2918 -0.1035 1.1678 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1511 -0.5720 0.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8324 1.2704 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8584 -0.0853 2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0031 1.7699 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6168 -0.6402 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6833 -0.2519 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 0.8165 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0824 1.2020 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 0.4870 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 1.1598 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1591 -1.6235 -2.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 -0.8630 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2932 0.5424 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3017 -1.5227 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4030 -0.8199 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 3.5645 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5832 3.0281 -1.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1154 -0.8257 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8706 -1.5983 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1740 1.2155 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0434 2.0300 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3778 -1.0315 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7193 0.0398 3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 0.7262 2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0768 1.2277 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4156 2.6829 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8030 1.0242 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6953 2.0117 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8165 1.6320 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7314 1.1897 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 -2.0036 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5327 -0.6586 -3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9866 -2.3379 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 -1.4011 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1583 1.0796 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3620 -1.3006 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1564 3.1617 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 4.4437 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3353 3.8920 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 2.5728 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 4.1149 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 2.7580 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 17 2 0 0 0 0
5 21 2 0 0 0 0
6 10 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 36 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 25 1 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
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
M CHG 2 6 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
4.2 InChl
InChI=1S/C18H25N3O7/c1-6-11(2)16(18(24)27-5)19-15(22)10-28-17(23)13-9-12(21(25)26)7-8-14(13)20(3)4/h7-9,11,16H,6,10H2,1-5H3,(H,19,22)/t11-,16-/m1/s1
4.3 InChlKey
IXNQBRUJQFLFDV-BDJLRTHQSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@H](C(=O)OC)NC(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N(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
