3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
5.7986 -2.3048 0.3671 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7476 -1.4036 2.3449 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -2.8788 1.7900 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 1.6498 1.9096 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 5.2478 -1.2645 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 5.3866 1.4558 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4347 -2.0831 -3.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 -2.3882 1.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 -3.1367 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4404 -2.8141 1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7266 -1.8057 2.4231 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 -0.7639 -2.1210 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 -0.8963 -0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8542 -0.9954 -1.2928 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 1.1743 0.4262 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 0.5230 1.1954 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 0.0728 -1.2183 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1129 0.1011 -2.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -1.7492 -2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9145 -2.0925 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 0.5121 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 -1.0182 -2.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 1.3881 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5742 0.3038 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 -1.4528 0.0388 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0725 -0.7219 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 2.4576 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -2.1247 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 -1.7903 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1095 -2.4080 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 2.5285 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 3.3761 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2225 -2.2137 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2662 4.3657 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 3.5179 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1432 4.4365 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1267 -0.1462 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -0.0045 -3.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 1.0586 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 -1.2955 -3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 -2.6604 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 -2.7074 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8477 -2.6335 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 1.0126 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 1.1556 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 1.7901 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4451 1.2327 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6736 -0.6541 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 -0.6224 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2836 -1.5407 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5160 -3.1391 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 3.3380 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 3.5729 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 -3.0131 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8577 -2.8751 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 31 1 0 0 0 0
5 34 1 0 0 0 0
6 36 1 0 0 0 0
7 22 2 0 0 0 0
8 30 1 0 0 0 0
8 54 1 0 0 0 0
9 30 2 0 0 0 0
10 33 1 0 0 0 0
10 55 1 0 0 0 0
11 33 2 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 20 1 0 0 0 0
13 24 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 24 2 0 0 0 0
16 26 2 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
28 33 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
31 35 2 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]butanedioic acid
4.2 InChl
InChI=1S/C20H19F6N5O5/c21-11-6-13(23)12(22)4-9(11)3-10(27-14(18(35)36)7-17(33)34)5-16(32)30-1-2-31-15(8-30)28-29-19(31)20(24,25)26/h4,6,10,14,27H,1-3,5,7-8H2,(H,33,34)(H,35,36)/t10-,14?/m1/s1
4.3 InChlKey
SDIOBAOATSWLLA-IAPIXIRKSA-N
4.4 Canonical SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NC(CC(=O)O)C(=O)O
4.5 lsomeric SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)NC(CC(=O)O)C(=O)O
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
