3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-0.7731 -0.2023 0.8999 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -1.0808 -0.1229 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9557 -0.5845 -0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9138 -1.0640 0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0350 1.8641 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9204 0.3965 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8656 2.0015 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 2.4546 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 -0.4946 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 -1.4278 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 -1.3881 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 -0.7825 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -2.2074 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2163 -1.8563 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 -0.1698 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 1.1509 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 1.4183 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 0.2920 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6720 0.2486 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8797 0.2127 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2981 0.1659 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0163 1.0530 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5299 2.4242 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3463 0.3117 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9137 -0.0105 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3727 1.5478 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 3.0593 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8476 1.5326 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1321 2.0054 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 2.3185 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 3.5310 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 -2.4529 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 -1.0727 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 -3.0186 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -2.3765 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 1.9096 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9263 2.3930 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8019 -0.6167 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0994 0.9929 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5502 1.8501 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
19 20 3 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbutanoate
4.2 InChl
InChI=1S/C18H18O2S2/c1-4-5-6-14-7-9-16(21-14)17-10-8-15(22-17)12-20-18(19)11-13(2)3/h4,7-10,13H,1,11-12H2,2-3H3
4.3 InChlKey
ABERUZRGTVCXIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C
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
