3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-0.6903 -1.3252 1.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7804 -0.2142 0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6482 -0.2207 -1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9258 -0.4647 -0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5936 0.3075 0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 0.5513 -0.1228 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7676 1.9839 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 -0.5106 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -1.3891 0.2166 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6745 3.0656 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 2.2250 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3444 -0.7491 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 -2.6809 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 -0.0579 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 -0.5644 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 -0.3430 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 0.4326 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4162 0.0265 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 0.2479 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9791 -0.5950 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1967 1.0646 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7122 0.6559 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8355 -1.4459 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 0.3987 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2189 2.1085 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 -1.6581 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 2.9083 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 4.0594 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6645 3.0661 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 2.1462 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1195 1.5205 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 3.2316 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0954 0.1971 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 0.3688 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6479 -3.3856 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 -3.1715 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8838 -2.4980 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 -0.8751 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1601 -0.4746 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0440 0.1636 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3690 0.5593 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7422 -1.2152 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9527 0.2977 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2021 1.7825 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 1.6152 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0899 1.2447 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6445 0.4035 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9466 1.3054 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2827 -2.3362 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7597 -1.7650 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0939 -0.8941 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
4.2 InChl
InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1
4.3 InChlKey
NWUWYYSKZYIQAE-WMCAAGNKSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
4.5 lsomeric SMILES
CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
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
