3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-6.2044 2.1126 -0.0390 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2346 -1.4208 1.4378 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -0.4662 1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 -0.5604 2.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6221 -0.2008 0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4994 2.3628 -1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1339 2.5561 0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8952 0.4197 0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 0.3264 -1.7345 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6600 2.7881 0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 1.4358 -0.7210 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2143 1.4556 0.5139 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 -1.9862 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -2.3898 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 -2.5038 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -1.8485 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 -1.5155 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 -0.9032 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3408 -0.9628 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4351 -3.3679 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 -2.2364 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 -0.3410 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9338 -1.0245 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 -1.0867 -1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4106 -0.7355 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3026 -1.6842 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 -0.1135 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -0.1729 -2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0108 0.9470 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 2.8165 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5553 2.5541 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5611 2.5732 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7646 3.1727 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 -2.7545 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 -3.4563 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 -4.2876 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 -2.9323 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -3.6617 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -2.9760 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 0.3951 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6615 -1.4469 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1848 -2.0047 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 0.1921 -3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0403 0.0580 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 2.6050 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 3.2404 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3451 3.4466 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 1.8093 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8619 2.9523 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5297 2.9877 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0684 4.0693 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
8 27 1 0 0 0 0
8 44 1 0 0 0 0
9 27 2 0 0 0 0
9 28 1 0 0 0 0
10 30 1 0 0 0 0
10 45 1 0 0 0 0
11 29 1 0 0 0 0
11 31 2 0 0 0 0
12 29 2 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 22 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 26 2 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
26 42 1 0 0 0 0
28 43 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 33 1 0 0 0 0
31 49 1 0 0 0 0
32 33 2 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[3-fluoro-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
4.2 InChl
InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
4.3 InChlKey
LMMJFBMMJUMSJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OC3=NC=CC=N3)CC4=C(C(=NC=C4)NS(=O)(=O)NC)F
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
