3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
3.0431 -0.9865 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 0.0078 1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 1.8829 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 2.5706 1.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9067 0.9104 -0.8553 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 -2.7438 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4605 -2.6197 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0259 -2.8443 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6597 -1.3858 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7927 -2.1883 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 -3.0036 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3573 -2.1138 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3761 -0.0928 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 -2.1974 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1230 -3.3709 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5617 2.2292 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1209 2.3181 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1124 2.0556 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 2.6642 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2263 2.1393 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5481 2.7476 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 2.4852 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 1.5361 -2.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7673 -1.8993 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9577 -3.6444 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 -3.5156 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1422 -2.5818 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 -3.7081 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0761 -1.9569 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 -1.4499 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 -1.3431 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 -3.9034 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 -1.2286 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 -2.1732 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 -3.0860 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5706 -1.3077 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 -3.3210 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -4.3331 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 -3.3494 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 2.4887 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 2.9398 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7883 0.7222 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9811 -0.9797 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4279 1.7975 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 2.8706 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 3.0180 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 2.8200 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 0.6005 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 2.3590 -3.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6837 1.3616 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 43 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 16 1 0 0 0 0
5 42 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 15 1 0 0 0 0
11 12 2 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 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 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 46 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)-8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
4.2 InChl
InChI=1S/C18H27NO4/c1-18(2,22)11-7-5-4-6-8-17(21)19-13-14-9-10-15(20)16(12-14)23-3/h7,9-12,20,22H,4-6,8,13H2,1-3H3,(H,19,21)/b11-7+
4.3 InChlKey
OGBQQOBPAFILCJ-YRNVUSSQSA-N
4.4 Canonical SMILES
CC(C)(C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC)O
4.5 lsomeric SMILES
CC(C)(/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC)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
