3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
1.8935 3.4178 -0.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9771 -0.2031 -0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0611 0.9671 -2.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2641 2.5697 0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3539 -1.1093 0.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4446 -4.5575 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 -2.9700 1.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 1.3388 -0.7701 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 4.6353 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3490 0.1411 -0.5955 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0671 -1.0989 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4938 5.2531 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9262 5.5666 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2576 4.3124 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 0.3532 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0229 2.4528 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1250 -1.6361 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 -2.8860 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -0.0351 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 -0.6970 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 -3.4466 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6263 -2.0359 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 0.0268 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5647 -2.6511 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -0.5882 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1670 -1.9272 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4792 -5.1927 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1183 0.0463 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -0.8925 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 -1.9080 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 6.2992 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 4.7661 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 5.2330 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 6.5258 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9205 5.1055 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6906 5.7605 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4497 3.8694 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 5.2266 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 3.6206 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 1.3931 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 -2.6428 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -3.6617 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -0.4812 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5071 1.0341 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1623 -2.6109 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6376 1.0699 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8260 -3.6937 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2996 -0.0248 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8974 -2.4061 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8322 -6.0591 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 -5.5373 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3170 -4.5047 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 40 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-benzyl 6-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
4.2 InChl
InChI=1S/C19H25NO7/c1-19(2,3)27-18(24)20-15(10-14(21)11-16(22)25-4)17(23)26-12-13-8-6-5-7-9-13/h5-9,15H,10-12H2,1-4H3,(H,20,24)/t15-/m1/s1
4.3 InChlKey
MMMPGIMOTPAINZ-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC(=O)CC(=O)OC)C(=O)OCC1=CC=CC=C1
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC(=O)CC(=O)OC)C(=O)OCC1=CC=CC=C1
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
