3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
3.2900 0.4239 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 -4.0411 -0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 -1.5334 -1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 0.7072 1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 -1.2892 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 -1.7218 0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7284 1.7634 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 -2.0212 0.5746 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9574 2.0175 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5992 2.7234 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 1.8871 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 -1.7183 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0629 -3.5175 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 0.0134 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 -1.5034 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3113 -0.0492 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9720 0.5051 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9979 0.7472 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 1.8561 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3453 2.0981 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 2.6526 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -1.6480 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3533 3.0288 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7523 1.2994 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7169 1.8813 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 2.4542 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 3.7490 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 2.7668 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 1.9729 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6823 2.7890 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 1.0247 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 -1.7355 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9650 -3.7107 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2219 -4.0532 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 -1.9108 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 -2.0812 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 -1.8815 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 -0.1046 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 0.3288 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -4.9919 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8335 2.2880 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1017 2.7183 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 3.7044 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 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
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
4.2 InChl
InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-12(10-18)13(19)16-9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,16,19)(H,17,20)/t12-/m1/s1
4.3 InChlKey
CTFYHNRRPGOYJS-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CO)C(=O)NCC1=CC=CC=C1
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CO)C(=O)NCC1=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
