3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-5.2795 2.3794 -0.7705 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2416 1.1777 0.0888 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0464 -0.1564 0.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4154 0.3347 -0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 2.3687 -0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 0.9385 0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0348 -1.2576 0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 -0.7016 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3915 -2.2074 -0.4963 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 -2.9487 -0.5399 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1304 1.6257 1.7338 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -0.3967 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9691 1.6681 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 -1.3836 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2419 1.1830 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 -0.0900 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8166 1.6389 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 3.0408 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 -2.6351 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7569 -2.5070 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 -1.9439 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0389 3.5427 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -1.4063 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 0.1829 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 -1.9836 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4668 -0.0342 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 -1.1892 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6049 0.7603 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 2.5178 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0793 1.9701 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 1.0007 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 3.6355 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7734 -3.4810 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 -2.3134 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9834 -3.0226 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 -3.1420 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2245 4.5375 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5822 -3.1939 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8233 -3.0512 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5563 0.4493 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8232 -1.6589 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5252 1.8260 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8066 1.2123 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8894 2.6014 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 12 2 0 0 0 0
8 21 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
9 38 1 0 0 0 0
10 19 1 0 0 0 0
10 21 2 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 39 1 0 0 0 0
26 28 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide
4.2 InChl
InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)
4.3 InChlKey
YRDHKIFCGOZTGD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)N(C3=CN=C(N=C31)NC4=CC=C(C=C4)S(=O)(=O)N)C)SC=C2
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
