3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 1 0 0 0 0 0999 V2000
-2.8464 0.2339 -0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 -2.3072 -0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 2.5967 0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 -1.3979 -2.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 2.3679 -1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 0.7758 1.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 0.7925 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2043 -1.2213 1.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 -0.0211 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 -0.9116 -0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5532 1.1957 0.4323 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1417 0.0144 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 -2.0457 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9405 -1.5555 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 2.1064 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 0.6161 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 -1.1031 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 1.3150 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0802 -0.3931 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1551 -1.5840 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 -2.9585 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 3.4845 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 -0.6244 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 0.3488 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6325 -0.3002 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2674 1.8090 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 -2.4886 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 -2.8549 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 0.6323 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4523 -1.9454 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5728 -0.8059 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0308 -1.4779 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1550 1.5350 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 2.1730 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6938 1.2766 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 -1.2987 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1226 0.3874 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0971 -0.5812 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 -3.6753 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5906 -2.2214 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 -3.5001 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1432 3.7995 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 4.3699 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 2.9686 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 20 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 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
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (4S)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
4.2 InChl
InChI=1S/C14H22N2O6/c1-14(2,3)22-13(19)16-10(12(18)21-5)8-9(6-7-15)11(17)20-4/h9-10H,6,8H2,1-5H3,(H,16,19)/t9?,10-/m0/s1
4.3 InChlKey
QVTOOWHELURIDU-AXDSSHIGSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC(CC#N)C(=O)OC)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC(CC#N)C(=O)OC)C(=O)OC
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
