3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-3.6344 1.5748 -0.4798 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.3968 0.6112 0.4886 S 0 0 1 0 0 0 0 0 0 0 0 0
1.2631 -2.4084 -0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6230 2.0931 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5634 -1.6075 -0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6576 -0.2285 -1.3069 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2073 1.0665 -1.5565 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5359 -0.2768 3.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 -0.8700 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 -0.7824 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9365 0.4047 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 0.4643 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8461 -1.2713 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0347 -0.8835 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 1.3782 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 -2.9955 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 0.3316 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 -0.4691 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 0.0911 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 -0.3505 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9110 1.0531 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6618 0.1694 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3374 0.2010 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7427 1.5732 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6182 1.1313 1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 -1.7795 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 2.4016 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2946 -3.6000 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -3.1307 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 -3.2865 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2799 -0.0242 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 -1.5438 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 -1.1058 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0196 1.4071 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3077 0.4423 2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5613 0.7885 2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1458 -0.8666 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4871 2.3223 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2722 1.5444 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 0.0996 3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 -0.9743 3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 4 2 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 13 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 15 2 0 0 0 0
8 22 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
18 32 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 33 1 0 0 0 0
21 24 2 0 0 0 0
21 34 1 0 0 0 0
22 25 2 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-[(3-aminophenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
4.2 InChl
InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3
4.3 InChlKey
ZWKJWVSEDISQIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)N)SC(=C2)S(=O)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
