3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
-0.9910 2.0933 -1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 -2.6858 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8759 -2.0681 1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 2.6025 -0.3429 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6189 1.2153 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6539 2.6856 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 0.6158 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 3.2782 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 -1.6695 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9740 -0.8294 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 2.5907 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 -1.8488 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8847 2.0146 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 0.9279 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2650 -2.3181 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 -2.2688 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 -0.3915 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 1.2378 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 -1.4011 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5985 0.2282 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 -1.0913 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -2.9178 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 0.6184 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 1.1291 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 3.2714 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 2.7734 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5037 1.1707 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6513 0.7787 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 3.2184 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 4.3378 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0277 -0.6166 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 -1.0489 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 -2.8641 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 2.8220 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 1.6318 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 3.0670 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3054 -2.1830 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1694 -1.8687 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 -3.3943 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 -3.3395 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 -2.1460 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 -1.7710 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -0.5706 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2235 2.2621 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5207 0.4837 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6633 -1.6686 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 -3.9919 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 -2.6666 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 -2.4091 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 46 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 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 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
4.2 InChl
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6-
4.3 InChlKey
YKPUWZUDDOIDPM-VURMDHGXSA-N
4.4 Canonical SMILES
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
CC(C)/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
