3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
0.4895 -2.0741 -0.2619 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 -2.7554 1.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 -2.6121 -1.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1187 -0.8263 0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 -0.4070 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 -0.2601 -0.6067 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1300 0.1148 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 1.6224 0.4432 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0674 0.5101 -0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2850 0.4746 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 1.7519 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 1.8024 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1441 -1.7173 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 -0.3370 2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 -0.3340 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 -0.0712 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7216 1.3137 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3211 1.5773 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 2.2273 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3457 2.3034 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2681 0.7833 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1976 -0.0781 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 0.6463 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1564 2.6789 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0526 1.7667 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1987 2.6622 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 1.9474 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8630 -2.3971 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1093 -1.9028 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 0.1668 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 -1.4143 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 -0.1305 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0724 0.1056 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 -0.0547 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 -1.4239 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 0.9857 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 2.6323 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 1.3126 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 3.2619 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1293 1.9703 1.9791 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 5 1 0 0 0 0
1 13 1 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 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
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methylprop-2-en-1-one
4.2 InChl
InChI=1S/C14H21NO3S/c1-9(2)12(16)15-11-7-10-5-6-14(11,13(10,3)4)8-19(15,17)18/h10-11H,1,5-8H2,2-4H3/t10-,11-,14-/m1/s1
4.3 InChlKey
BALAVPVKVQRBKA-JTNHKYCSSA-N
4.4 Canonical SMILES
CC(=C)C(=O)N1C2CC3CCC2(C3(C)C)CS1(=O)=O
4.5 lsomeric SMILES
CC(=C)C(=O)N1[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)CS1(=O)=O
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
