3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
1.7928 2.0435 -0.5429 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 2.7899 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2011 2.1706 -1.8609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 2.3355 0.6691 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 1.0562 -0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 0.3224 1.9965 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -3.7254 0.3433 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1645 0.3329 -0.2809 C 1 0 0 0 0 0 0 0 0 0 0 0
1.4418 -0.6497 -0.9576 C 1 0 0 0 0 0 0 0 0 0 0 0
3.1801 -0.0324 0.6029 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.5406 1.4859 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 -2.3630 0.1330 C 1 0 0 0 0 0 0 0 0 0 0 0
1.7349 -1.9976 -0.7506 C 1 0 0 0 0 0 0 0 0 0 0 0
3.4730 -1.3802 0.8099 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.1286 0.2535 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 -0.1181 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 1.1243 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 -0.2215 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8120 -0.9512 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8162 -1.0545 -1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 -1.4211 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 2.7163 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 -0.3963 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 0.7159 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1697 -2.7538 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 -1.6523 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 1.4585 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 0.0578 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 -1.2466 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2449 -1.4137 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 -2.0696 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5249 -4.4388 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -3.9902 0.9830 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 22 1 0 0 0 0
5 11 2 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 2 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 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 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-quinoxalin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
4.2 InChl
InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)/i5+1,6+1,7+1,8+1,10+1,11+1
4.3 InChlKey
NHZLNPMOSADWGC-ZKNJAXNHSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N
4.5 lsomeric SMILES
C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)[13C]3=[13CH][13CH]=[13C]([13CH]=[13CH]3)N
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
