3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
3.0164 2.2555 -0.3560 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 -0.3846 -0.6173 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 1.5532 1.5299 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 2.9316 0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 2.6595 -1.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1387 -1.4026 2.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 -0.4202 -2.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2802 -0.3443 -0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8265 0.5751 -0.0932 N 0 0 2 0 0 0 0 0 0 0 0 0
0.6370 -1.5683 0.6783 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 -1.6325 0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 -1.4244 1.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5186 -1.7229 -0.9918 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3479 -2.2957 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 0.0269 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 -0.2893 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6170 -1.5347 1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0389 -1.7331 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 -1.8755 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 -1.5288 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6864 -1.6687 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2843 -1.8411 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6838 2.2620 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 1.1644 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 2.0778 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 3.1595 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 3.0011 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6989 -1.7917 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 -2.3419 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 -3.3372 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4139 -2.2950 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 0.0570 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2879 0.6350 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 -0.3206 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4026 0.1196 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4714 -2.4718 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -0.7299 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 -1.9996 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 -2.0203 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7369 1.7611 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 3.3083 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3557 1.8087 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 -1.7271 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 1.9985 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 4.0097 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 3.6661 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
6 20 2 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,9R)-11-methylsulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide
4.2 InChl
InChI=1S/C16H19N3O5S3/c1-26(21,22)18-8-11-7-12(10-18)14-5-4-13(16(20)19(14)9-11)17-27(23,24)15-3-2-6-25-15/h2-6,11-12,17H,7-10H2,1H3/t11-,12+/m0/s1
4.3 InChlKey
NOJOEUJEVVJWCG-NWDGAFQWSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1C[C@@H]2C[C@H](C1)C3=CC=C(C(=O)N3C2)NS(=O)(=O)C4=CC=CS4
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
