3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
2.7322 -3.4951 -0.2202 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2442 1.8179 0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 3.9871 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 -4.3956 -0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0335 -3.3322 -0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4813 -0.2063 0.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 1.6783 0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 -0.4003 1.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 -0.0856 -1.8473 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 2.9491 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 0.6200 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2754 0.5048 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 -0.5140 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 2.9384 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 -0.4112 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 -1.9110 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8332 -0.7779 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 -1.7795 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8469 3.0842 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3150 4.1607 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 -0.2786 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 -0.2126 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 -0.4688 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5228 1.5570 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -0.2684 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -0.1816 -2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3128 -0.0651 -2.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 -4.0402 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7728 -0.4734 3.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 -0.9064 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 -2.6598 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 3.1010 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 2.2366 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 3.9961 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 4.1807 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 5.1092 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 4.1059 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 -0.5745 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9281 1.1009 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 0.9504 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9937 2.5365 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 -0.1935 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2621 -0.0142 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 0.0323 -3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4547 -5.0324 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 -3.3400 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -4.0891 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 -0.4082 3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 -1.4257 3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3333 0.3562 3.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 16 1 0 0 0 0
1 28 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 14 2 0 0 0 0
6 25 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 22 1 0 0 0 0
9 27 1 0 0 0 0
9 43 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
15 21 1 0 0 0 0
15 23 2 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one
4.2 InChl
InChI=1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3
4.3 InChlKey
VZSAMEOETVNDQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)N(C2=CC(=CC(=C2O1)C3=CN(C(=O)C4=C3C=CN4)C)S(=O)(=O)C)C)C
4.5 lsomeric SMILES
-
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
