3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
0.9286 0.5467 -0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 1.4894 -2.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0569 1.8161 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 1.5992 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 0.6272 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 2.8153 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 -1.1309 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7004 -0.0426 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3740 -0.6097 -0.9448 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6004 -0.7040 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 2.5739 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9511 -0.5605 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6112 -1.5964 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0330 0.5162 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 1.4955 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 -1.6928 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 -2.6811 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 -1.7271 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2902 -0.0051 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 -2.7292 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3581 2.0197 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3189 2.7068 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 0.7509 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 1.3505 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9337 0.8780 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 0.5224 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 3.6827 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 3.0612 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 -1.9927 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3922 -1.4764 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9666 0.3074 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 0.8229 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -0.3026 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2594 -0.5156 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 -1.2529 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 2.3053 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 3.4893 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6890 -0.8923 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3421 -1.4344 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 -2.0694 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 -1.0012 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2873 0.8624 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6567 1.3831 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 -2.4750 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 -3.5056 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9512 -0.9512 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0775 -0.3319 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0500 0.7813 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7108 -0.8522 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 -3.5809 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one
4.2 InChl
InChI=1S/C18H30O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h7,9,12,15,17H,2-6,8,10-11,13-14,16H2,1H3/b9-7-,15-12+/t17-/m0/s1
4.3 InChlKey
HTERFNUMHPQMKV-IRQZEAMPSA-N
4.4 Canonical SMILES
CCCCC[C@H]1/C=C/C=C\CCCCCCCC(=O)O1
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
