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
-2.3064 3.2173 -0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0111 0.0533 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 1.1702 -2.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 2.5991 1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -1.3194 0.9331 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8661 -4.9707 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8180 -3.4006 1.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 1.2559 -0.7453 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4802 4.4285 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 0.1732 -0.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8718 -1.1539 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 4.0671 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6067 5.2182 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1725 5.2176 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 0.5522 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 2.3781 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 -1.8230 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 -3.1343 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 0.2914 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 -0.3141 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 -3.8108 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9407 0.4420 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7578 -1.6332 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9299 -0.1207 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 -2.1959 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3330 -1.4396 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -5.7477 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 0.1163 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 -1.8619 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3556 -1.0160 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 3.2845 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0161 3.7147 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 4.9436 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5342 4.6342 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 5.4377 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8008 6.1640 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 4.8427 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 5.2291 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 6.2573 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8847 1.2218 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 -2.9314 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6143 -3.8256 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3209 -0.1535 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 1.3710 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 1.4700 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -2.2331 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3858 0.4678 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0606 -3.2231 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1029 -1.8779 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 -6.0597 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7231 -5.1747 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0507 -6.6398 -0.1621 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 (2S)-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-/m0/s1
4.3 InChlKey
MMMPGIMOTPAINZ-HNNXBMFYSA-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
