3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
0.3643 2.3064 0.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 -1.3877 -0.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 1.6426 -1.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9346 -1.7637 1.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 -2.7792 -1.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3790 0.0250 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 0.2567 0.2420 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 3.5670 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 -0.8818 -0.4980 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3424 3.3145 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 4.2585 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 4.3954 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 -1.6660 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 1.4219 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -1.7951 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 -1.0079 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7797 -2.1940 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 -1.6131 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 -2.0239 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 -0.6622 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 -1.4838 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9122 -0.1221 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3106 -0.5330 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2762 -1.2745 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 -0.5057 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 2.9566 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9092 4.2421 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0151 2.5782 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 5.3199 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1564 3.8564 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 4.1957 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9003 5.3808 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 3.8791 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 4.5362 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 -2.6658 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 -1.7835 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1329 0.1852 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6261 -3.2219 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 -2.2213 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8359 -2.7623 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4622 -0.3318 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 -1.8031 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4953 0.6192 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2043 -0.1121 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8445 -1.9640 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 -0.2845 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7397 -1.2406 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-benzyl 4-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
4.2 InChl
InChI=1S/C17H23NO6/c1-17(2,3)24-16(21)18-13(10-14(19)22-4)15(20)23-11-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)
4.3 InChlKey
FPCCYAVUHTZEDN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC(=O)OC)C(=O)OCC1=CC=CC=C1
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
