3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-2.0370 -1.6633 2.4768 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2742 0.3219 -0.1699 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 -2.4525 -0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5355 0.8773 0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -3.4719 -0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 1.5724 -1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8729 -1.1421 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7689 -0.5477 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -1.2891 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 -1.3130 -1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 -2.0489 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8205 -1.4238 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5798 -0.4233 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 -1.1810 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0810 -2.4970 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 3.2372 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 -0.8280 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 1.8170 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 3.4884 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5322 4.2653 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 3.3868 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6919 -1.0042 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4803 -0.2895 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 3.3106 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0411 -0.6503 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 0.0646 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 -0.1158 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2576 -0.5780 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 0.4963 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 -0.2980 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 -1.8282 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7255 -0.8071 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 -2.3177 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -3.0952 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4784 -2.0576 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7278 -2.0247 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1410 -0.4259 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5875 4.5071 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 2.8141 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5336 5.2903 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 4.1556 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4137 4.1430 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 4.4093 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9010 2.7123 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6819 3.1484 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 -0.1409 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 3.9804 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 3.5428 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 2.2843 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6520 -0.7898 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2590 0.4802 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 27 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 15 2 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate
4.2 InChl
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
4.3 InChlKey
DTDSAWVUFPGDMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl
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
