3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-0.9406 -0.7761 -0.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5994 -0.3119 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 -1.9545 0.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4948 1.5688 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1861 2.0721 0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 3.4920 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 1.3892 -0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2785 2.0925 0.4604 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0360 -0.0822 0.3691 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5545 1.3612 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2960 -0.7790 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -0.1246 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5922 -1.8354 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 -2.9565 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 -1.3255 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6860 -0.9146 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3399 2.0997 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 -3.4648 -1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 -2.4058 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4497 2.8553 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 1.4183 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2389 2.0855 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3983 -0.1049 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4040 1.7465 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 1.5830 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 -1.8571 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 -2.2567 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1975 2.4904 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 3.9500 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 3.9849 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 -2.5920 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 -3.8074 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6693 -0.4968 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 -0.9021 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 -2.6779 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8606 -4.2840 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 -3.8428 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 -1.9567 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9802 -2.9049 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 -3.1587 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 2.2483 1.0653 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2434 3.0708 -0.4689 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0771 3.8019 0.6538 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4428 -0.8116 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 44 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
M ISO 3 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
4.2 InChl
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/i3D3
4.3 InChlKey
NENPYTRHICXVCS-HPRDVNIFSA-N
4.4 Canonical SMILES
CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)NC1C(CC(=CC1OC(CC)CC)C(=O)O)N
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
