3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
4.2571 -1.8531 -0.8672 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1127 -2.6473 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 -1.5338 -2.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 -2.9925 1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0489 -2.3864 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0254 3.1095 -0.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1441 3.1086 2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 2.9865 -1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 -2.5275 -0.8982 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5274 -2.4136 0.3252 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7526 0.8937 2.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2017 0.8868 -1.8161 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -2.7960 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -2.0735 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 -3.1030 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 -1.7587 -1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 -3.0900 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 -1.7521 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8484 -2.4286 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9323 -0.3270 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 -1.6935 -0.1497 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9820 -0.2682 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5936 0.8180 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 -0.2364 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 0.8242 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 2.0017 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 -0.0055 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 1.9903 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8593 2.1077 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 1.3066 2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3292 2.4074 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 4.3062 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 4.0969 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1169 2.1789 -2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 2.8637 -3.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 -2.6387 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -4.1808 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 -2.1539 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 -0.6854 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -4.1577 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 -2.6520 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1899 -0.6782 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 -2.1883 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5085 -1.7271 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5400 0.8096 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 -1.0876 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9181 -3.2590 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7189 -0.8204 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0031 1.4742 3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4570 3.4258 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1511 4.5887 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 5.0980 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 5.0258 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 3.7731 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 3.4942 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 2.1387 -4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 3.4946 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 47 1 0 0 0 0
6 26 1 0 0 0 0
6 32 1 0 0 0 0
7 28 1 0 0 0 0
7 33 1 0 0 0 0
8 29 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 24 2 0 0 0 0
11 28 1 0 0 0 0
12 25 1 0 0 0 0
12 34 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 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
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
27 30 2 0 0 0 0
27 48 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 35 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzoxazol-4-yl)ethanone
4.2 InChl
InChI=1S/C23H22N4O7S/c1-13-25-20-17(3-2-4-18(20)34-13)21(28)23(29)26-9-14-11-27(12-15(14)10-26)35(30,31)16-7-19-22(24-8-16)33-6-5-32-19/h2-4,7-8,21,28H,5-6,9-12H2,1H3/t21-/m0/s1
4.3 InChlKey
SCFWBZTVFCUBIZ-NRFANRHFSA-N
4.4 Canonical SMILES
CC1=NC2=C(C=CC=C2O1)C(C(=O)N3CC4=C(C3)CN(C4)S(=O)(=O)C5=CC6=C(N=C5)OCCO6)O
4.5 lsomeric SMILES
CC1=NC2=C(C=CC=C2O1)[C@@H](C(=O)N3CC4=C(C3)CN(C4)S(=O)(=O)C5=CC6=C(N=C5)OCCO6)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
