3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
1.4386 -0.8054 -0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 -0.0459 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -1.7491 1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0145 1.4654 -1.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8847 2.0332 0.2911 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5874 3.5639 0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 1.4047 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5544 2.1682 0.6189 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6391 -0.0684 0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8970 1.5028 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7241 -0.6985 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 0.0133 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0870 -1.8970 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -1.4103 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2940 -3.0347 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 -0.7144 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 2.0060 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 -2.5157 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 -3.5565 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 2.7559 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3615 -0.6371 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2811 0.2196 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5093 1.4337 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 2.1654 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 -0.1085 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 1.9282 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 1.7358 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 -1.7761 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 -2.2960 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 2.4647 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2842 4.0242 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 4.0604 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -0.5844 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0465 -0.9952 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 -2.6833 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8082 -3.8817 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 -3.0213 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 -2.0873 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 -3.2592 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -4.3802 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -2.7742 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3287 -3.9294 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 2.3442 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0059 2.6594 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 3.8143 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7473 -0.6975 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3001 -1.6450 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3378 1.2362 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 0.3041 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2888 -0.2039 -1.1108 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 21 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 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 28 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 29 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
4.2 InChl
InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
4.3 InChlKey
VSZGPKBBMSAYNT-RRFJBIMHSA-N
4.4 Canonical SMILES
CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
4.5 lsomeric SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
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
