3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
0.7697 1.8833 -0.2714 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 2.3854 -1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 2.5207 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2867 0.4310 0.6626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 0.1633 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 0.2841 -0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0076 -0.0480 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 -1.5570 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0619 -0.6250 -0.6432 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3140 -0.3263 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 -1.8432 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 -1.6297 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 1.7105 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 0.5526 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 0.2916 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4129 -0.2927 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 -1.6877 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -2.2130 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -2.2122 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -0.9062 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8477 -0.5302 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 0.3271 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0559 -1.9526 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 -2.7739 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 -1.6593 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -2.5142 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 1.9153 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 2.4503 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 1.6399 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1124 0.3678 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 0.1396 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 -0.1856 2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 -0.0310 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 1.3713 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9732 -2.3006 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1169 -3.2402 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7316 -1.6614 0.5082 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 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 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
15 34 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 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]prop-2-en-1-one
4.2 InChl
InChI=1S/C13H19NO3S/c1-4-11(15)14-10-7-9-5-6-13(10,12(9,2)3)8-18(14,16)17/h4,9-10H,1,5-8H2,2-3H3/t9-,10-,13-/m0/s1
4.3 InChlKey
QYWKUFBZHFLMBU-KWBADKCTSA-N
4.4 Canonical SMILES
CC1(C2CCC13CS(=O)(=O)N(C3C2)C(=O)C=C)C
4.5 lsomeric SMILES
CC1([C@H]2CC[C@@]13CS(=O)(=O)N([C@H]3C2)C(=O)C=C)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
