3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
2.1800 -0.3197 -1.1078 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 -1.4653 -0.3504 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 -2.3550 -1.5729 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 2.0656 0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 3.6435 2.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 2.7474 0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7503 -2.9771 -0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9149 -1.1564 -1.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 0.2635 0.2574 N 0 0 1 0 0 0 0 0 0 0 0 0
7.2212 0.1626 0.8296 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 1.9218 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5554 1.0636 -2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 2.2872 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5616 1.3992 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8644 0.0509 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8202 -1.0043 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7885 1.2739 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -0.7957 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 0.2874 0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6967 -0.9816 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5703 1.5174 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 -2.1430 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 -0.7701 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 2.7508 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8708 -3.0930 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -1.7201 2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 -2.8816 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 3.0366 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0478 -0.2591 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3296 -0.8844 0.3269 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0907 -1.6650 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 2.5500 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 0.1053 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 1.0950 -3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3389 3.1403 -2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9979 2.1414 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6971 -0.3007 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 -1.7488 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6527 -1.4407 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 2.2355 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 0.9691 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 -0.4939 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 -1.7528 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1950 0.5166 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7393 0.1193 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3609 3.6163 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 -3.9973 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1000 -1.5572 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 -3.6217 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 0.5311 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2305 0.1832 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1166 -1.5506 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 3.8262 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0348 -0.2640 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7491 0.6938 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2463 -3.4511 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 19 1 0 0 0 0
2 29 1 0 0 0 0
3 22 1 0 0 0 0
4 14 2 0 0 0 0
5 28 1 0 0 0 0
5 53 1 0 0 0 0
6 28 2 0 0 0 0
7 31 1 0 0 0 0
7 56 1 0 0 0 0
8 31 2 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 30 1 0 0 0 0
10 54 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 13 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
14 15 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-3-[[(3Z)-3-(carboxymethylidene)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl]disulfanyl]propanoic acid
4.2 InChl
InChI=1S/C21H25FN2O5S2/c22-15-4-2-1-3-14(15)19(20(27)12-5-6-12)24-8-7-17(13(10-24)9-18(25)26)31-30-11-16(23)21(28)29/h1-4,9,12,16-17,19H,5-8,10-11,23H2,(H,25,26)(H,28,29)/b13-9-/t16-,17?,19?/m0/s1
4.3 InChlKey
AMPOCARAOGXMMH-DGVXAMKHSA-N
4.4 Canonical SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(C(=CC(=O)O)C3)SSCC(C(=O)O)N
4.5 lsomeric SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C(=O)O)/C3)SSC[C@@H](C(=O)O)N
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
