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
-5.9167 0.3667 -0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 2.2951 -2.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 -2.8187 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3574 -3.7985 1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 2.3301 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0649 2.2703 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1442 3.4498 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9559 1.8484 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 3.8614 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1218 -1.1264 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9148 0.7055 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 0.0116 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 2.7554 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1995 -0.8074 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 1.2716 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 -2.4121 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 -0.0752 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 -0.8347 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 -0.5668 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7476 -2.0861 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 -1.8181 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -2.5779 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 -2.2440 -2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 2.5478 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 1.4086 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 3.1901 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 4.3099 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 1.5850 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 2.7172 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0999 4.1828 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 4.7187 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6141 -1.2718 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4850 0.4352 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5805 0.2594 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9156 -1.6331 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7590 -0.6462 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 1.2848 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 1.4965 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 2.7824 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 -3.2557 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6208 -2.6576 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8850 -2.3249 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 -0.4044 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 0.0164 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6074 -2.1888 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5853 0.5176 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 -3.9720 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 -1.3225 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 -2.1028 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 -2.9608 -3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 46 1 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 22 1 0 0 0 0
4 47 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 7 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 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 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 14 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
4.2 InChl
InChI=1S/C18H27NO4/c1-14(13-20)7-5-3-4-6-8-18(22)19-12-15-9-10-16(21)17(11-15)23-2/h5,7,9-11,14,20-21H,3-4,6,8,12-13H2,1-2H3,(H,19,22)/b7-5+
4.3 InChlKey
OCVIWAFGWPJVGZ-FNORWQNLSA-N
4.4 Canonical SMILES
CC(CO)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
CC(CO)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
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
