3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
2.4071 0.0182 0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 3.9351 0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2701 -0.1196 -1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5553 1.2635 0.2995 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 1.8140 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8847 1.4897 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3598 -0.9301 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 3.3265 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3543 0.0662 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 -0.3599 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -1.1446 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 -2.2355 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 0.3446 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 -0.2273 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 -0.9195 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 -1.5419 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 -2.2341 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -2.5453 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 1.3859 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 2.1573 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 1.6865 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 3.7576 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 3.5768 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7681 1.5553 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 0.6931 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 -0.9125 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4088 -0.4171 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9153 -1.5074 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8858 -0.2002 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1637 -1.8648 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 -2.2223 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 -3.0574 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 -2.5012 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 0.5466 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 -0.6880 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3731 -1.7844 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -3.0155 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 3.6172 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5526 -3.5690 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 38 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 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
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
4.2 InChl
InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1
4.3 InChlKey
LDKDMDVMMCXTMO-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)CO
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)CO
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
