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
0.0040 -2.1298 -0.2948 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 -2.7673 0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 -2.8019 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 -1.3708 0.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7279 -0.5444 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -0.0514 -0.5839 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2107 0.4203 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8252 1.8850 0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1678 0.5123 -0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4132 0.8030 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2998 1.7898 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 2.1618 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5753 -1.5314 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 -0.1203 2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 0.1904 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 -0.4436 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 0.8335 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 0.9582 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 2.2066 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0853 2.6157 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 0.7359 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 0.3889 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 0.8977 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 2.6684 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 1.7403 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 2.9550 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 2.4615 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3735 -2.0975 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6017 -1.7170 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 -0.0698 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 0.4499 2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 -1.1659 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0905 0.6943 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3460 0.5566 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 -0.8784 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2408 1.6418 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6686 0.1510 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6792 1.9913 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2959 2.5961 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2382 2.9906 -0.5662 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 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 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
(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
4.2 InChl
InChI=1S/C14H21NO3S/c1-4-5-12(16)15-11-8-10-6-7-14(11,13(10,2)3)9-19(15,17)18/h4-5,10-11H,6-9H2,1-3H3/b5-4+/t10-,11-,14-/m1/s1
4.3 InChlKey
BKPQKSSKLBTRJO-MNKRUUAMSA-N
4.4 Canonical SMILES
CC=CC(=O)N1C2CC3CCC2(C3(C)C)CS1(=O)=O
4.5 lsomeric SMILES
C/C=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