3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
4.2274 2.2563 0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 1.6905 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 2.1613 0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8306 -0.5996 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1095 -1.9090 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3186 -0.6166 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -1.8316 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0343 0.7013 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -3.1306 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5293 0.6043 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 -3.1201 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2538 1.9068 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7819 0.0218 -0.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3712 -2.0430 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 -1.0439 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 0.1355 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7335 1.8261 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 1.3795 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 1.6111 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 -0.3866 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3438 0.2248 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 -2.1236 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 -2.7351 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4271 -0.8471 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 -1.4305 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 -0.9857 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 -1.6371 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 1.5090 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8963 0.9547 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -3.3201 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3792 -3.9711 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9734 -0.2200 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6665 0.3713 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 -3.0265 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0282 -4.0888 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8035 2.7385 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1406 2.1292 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7820 -0.1110 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 -2.1033 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -0.9928 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9071 -0.3199 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3495 -0.2885 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2216 1.0228 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8808 1.6381 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2320 2.7675 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 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 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-dodec-1-enyl]oxolane-2,5-dione
4.2 InChl
InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h11-12,14H,2-10,13H2,1H3/b12-11+
4.3 InChlKey
WVRNUXJQQFPNMN-VAWYXSNFSA-N
4.4 Canonical SMILES
CCCCCCCCCCC=CC1CC(=O)OC1=O
4.5 lsomeric SMILES
CCCCCCCCCC/C=C/C1CC(=O)OC1=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
