3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
0.6444 -2.2850 -0.1552 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -3.1809 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 -2.7478 1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 -1.7757 -1.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3918 0.4691 -1.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -0.8425 0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 2.7562 0.6427 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -0.8047 0.0798 C 1 0 0 0 0 0 0 0 0 0 0 0
1.2599 0.0138 1.1740 C 1 0 0 0 0 0 0 0 0 0 0 0
2.5352 -0.4407 -0.8271 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.4658 -0.6552 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9708 1.5605 0.4544 C 1 0 0 0 0 0 0 0 0 0 0 0
1.9754 1.1964 1.3613 C 1 0 0 0 0 0 0 0 0 0 0 0
3.2506 0.7419 -0.6398 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.1330 1.4997 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9073 0.2283 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 1.4365 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0797 2.7656 -1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 0.0645 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 -1.7492 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -0.2488 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7651 -1.0586 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 1.8263 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0225 1.0158 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 2.2805 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 3.5832 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 2.6620 -2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 3.0295 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7854 0.2239 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 -0.9431 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4067 0.7801 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4928 3.3502 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4165 3.0198 -0.0143 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 4 1 0 0 0 0
1 8 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 11 1 0 0 0 0
5 15 2 0 0 0 0
6 11 2 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
M ISO 6 8 13 9 13 10 13 12 13 13 13 14 13
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-(4,6-dimethylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
4.2 InChl
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)/i3+1,4+1,5+1,6+1,10+1,11+1
4.3 InChlKey
ASWVTGNCAZCNNR-BULCFLCISA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C
4.5 lsomeric SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)N)C
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
