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
0.4843 2.0558 -0.2588 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 2.6052 -1.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 2.7254 1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 0.8836 0.8386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9433 0.3799 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.2510 -0.6108 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1427 -0.1093 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 -1.6191 0.4494 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0809 -0.5311 -0.5892 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3007 -0.4811 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 -1.7640 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6363 -1.8009 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 1.7029 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6126 0.3548 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 0.3387 2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 0.0653 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -1.3011 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 -1.4980 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 -2.2582 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -2.2923 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 -0.8149 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 -0.6643 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2074 0.0796 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 -1.7811 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 -2.6948 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 -1.9337 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 -2.6684 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0934 1.8789 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 2.3908 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6665 1.4455 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 0.0796 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 -0.0772 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 -0.1643 2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 0.1271 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 1.4160 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 -1.2451 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6905 -2.5350 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2595 -0.8622 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 -3.2715 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2070 -2.0618 1.9519 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-[(1R,5S,7S)-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-/m0/s1
4.3 InChlKey
BALAVPVKVQRBKA-MJVIPROJSA-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