3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
0.9160 1.6209 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4055 -0.2930 -1.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 -0.3624 0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 -0.5823 0.6911 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 1.0385 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 1.3845 0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7559 0.0934 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0996 2.5703 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 -1.8430 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 0.3450 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 -2.2914 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 0.6568 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 0.8985 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5247 -0.8751 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8184 0.2140 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7375 -1.5596 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8843 -1.0150 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 1.3108 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7015 3.4984 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 2.6941 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1340 2.4438 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3195 -1.7132 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9530 -2.5771 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 -0.1860 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 -2.5084 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1104 -1.6221 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -3.2498 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 1.9280 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 1.8551 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 -1.3593 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7115 0.6380 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7903 -2.5168 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8286 -1.5479 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 7 2 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate
4.2 InChl
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1
4.3 InChlKey
AMRQXHFXNZFDCH-SECBINFHSA-N
4.4 Canonical SMILES
CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
4.5 lsomeric SMILES
CCNC(=O)[C@@H](C)OC(=O)NC1=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
