3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-1.1030 2.9932 -2.1622 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 0.4265 1.0253 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 1.2085 -1.8438 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 -1.8321 -2.0618 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3059 3.3320 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8533 1.1444 0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 0.3399 2.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4315 -0.4252 0.3916 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1708 1.2198 0.8511 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7302 -1.1577 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 -0.5313 -0.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3385 -1.9848 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5183 -1.0320 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 -0.1337 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8445 -2.2390 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 0.9566 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 1.4469 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 2.2312 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0437 1.9751 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1054 1.4030 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 2.2869 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 1.1430 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 2.0268 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 1.4548 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 -1.9451 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9421 -2.2596 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9464 -2.3944 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7754 -3.0232 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -3.1582 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1943 -3.4724 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 0.1174 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 -2.1684 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9111 -2.6535 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3494 -1.3351 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9044 -0.3568 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1301 -0.1942 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 -0.8061 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1488 -2.3285 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1093 -3.1717 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5385 1.0270 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 1.6031 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 2.5091 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3421 0.9066 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9764 1.1621 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5228 2.2627 -2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3260 -1.2516 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3961 -2.1734 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3187 -3.2665 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 -3.5106 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7132 -4.0680 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 24 1 0 0 0 0
4 26 1 0 0 0 0
5 18 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 25 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide
4.2 InChl
InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
4.3 InChlKey
AGPIHNZOZNKRGT-CYBMUJFWSA-N
4.4 Canonical SMILES
C1CC2CN(CCN2C1)C(=O)C3=CC(=C(C=C3Cl)F)S(=O)(=O)NC4=CC=CC=C4F
4.5 lsomeric SMILES
C1C[C@@H]2CN(CCN2C1)C(=O)C3=CC(=C(C=C3Cl)F)S(=O)(=O)NC4=CC=CC=C4F
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
