3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
3.2787 -1.3206 -1.7172 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3885 0.3907 -1.4926 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 -0.1680 -0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7968 -0.9516 -2.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 3.7340 -0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 1.7266 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5213 -3.7825 1.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2405 -1.5403 0.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1201 -0.8008 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 0.2384 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6781 0.8941 -0.9497 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3020 -2.5897 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -0.5876 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 -0.1791 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3842 -0.5349 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 0.2335 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 0.3386 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 1.1071 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6737 -1.1463 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6294 3.0814 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 1.1597 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9186 -0.5897 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 -2.4278 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 3.7151 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -2.0736 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 -0.3086 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9114 -1.5527 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 -0.2587 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 1.0247 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 1.5278 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 -2.1661 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -2.9124 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 1.2906 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 0.2070 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 -4.4441 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4654 -3.5411 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7160 1.7464 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9449 -1.3607 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 1.8400 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7143 -0.3314 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7441 -1.3073 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2389 0.3335 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 -2.2400 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9758 -3.1938 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3153 -2.8296 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 3.7506 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 4.7323 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5910 3.1374 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 14 2 0 0 0 0
5 20 2 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 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 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 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
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (5S)-2-acetamido-6-amino-5-(2,3-difluorophenyl)hexanoate
4.2 InChl
InChI=1S/C17H24F2N2O3/c1-10(2)24-17(23)15(21-11(3)22)8-7-12(9-20)13-5-4-6-14(18)16(13)19/h4-6,10,12,15H,7-9,20H2,1-3H3,(H,21,22)/t12-,15?/m1/s1
4.3 InChlKey
UAOJVIDFOUWGEG-KEKZHRQWSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(CCC(CN)C1=C(C(=CC=C1)F)F)NC(=O)C
4.5 lsomeric SMILES
CC(C)OC(=O)C(CC[C@H](CN)C1=C(C(=CC=C1)F)F)NC(=O)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
