3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
0.6821 -2.9494 -0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0524 -1.2784 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 -2.7491 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 -0.2447 0.7732 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 -1.2805 1.1442 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4593 0.8984 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8224 2.0066 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5486 0.7803 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 -0.3322 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2696 0.8952 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2546 -0.6956 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -2.3986 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 3.0967 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0465 1.8706 -2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 0.5762 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 2.1103 2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1435 -0.4464 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 3.0287 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 0.2683 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6877 0.5966 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 -0.0267 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9998 0.3015 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2970 -0.0101 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 -4.0177 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5290 -1.7347 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8355 1.4396 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2724 1.5951 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9404 -1.4952 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 -0.2689 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 0.0381 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6240 4.0043 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 1.8317 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0686 2.9573 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 1.2316 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 2.2853 2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2750 -0.9432 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 -0.1749 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9857 -1.1328 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 3.8772 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 0.2507 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 0.8362 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 -0.2699 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7900 0.3138 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3186 -0.2402 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 -4.3449 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2416 -4.8601 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -3.6724 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 9 2 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 14 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
10 15 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
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
4.2 InChl
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1
4.3 InChlKey
CJPQIRJHIZUAQP-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
4.5 lsomeric SMILES
CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2
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
