3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
3.2073 1.3037 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 -3.7854 -0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 -0.2358 0.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4488 -2.2173 -1.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 1.3767 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 -0.4664 -0.3221 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 2.0606 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4026 -1.6989 0.2607 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5472 -1.4370 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 -0.6854 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6079 1.1807 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3852 3.2791 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3558 2.4937 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0438 0.1617 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6823 -2.5813 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 0.7085 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 -1.3860 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 1.4014 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 -0.6932 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 0.7005 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 -4.6700 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2041 0.7708 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0181 1.7916 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6869 2.6275 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2933 -2.2623 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 -2.3873 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1367 -0.8766 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 -0.0251 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 0.4391 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5135 1.7947 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 0.6381 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2647 3.9123 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3620 2.9711 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 3.8862 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0899 3.2879 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 1.7023 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 2.8827 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 1.2668 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9136 -2.4719 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 2.4870 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9870 -1.2783 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -5.5884 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 -4.9197 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 -4.2155 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6955 0.1971 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8526 0.0971 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2802 3.3692 -2.0466 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 15 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 16 2 0 0 0 0
10 17 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
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 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
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 3 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate
4.2 InChl
InChI=1S/C18H23NO5/c1-6-11-23-14-9-7-13(8-10-14)12-15(16(20)22-5)19-17(21)24-18(2,3)4/h1,7-10,15H,11-12H2,2-5H3,(H,19,21)/t15-/m0/s1
4.3 InChlKey
FHECJNHLEHWVDU-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OCC#C)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCC#C)C(=O)OC
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
