3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 1 0 0 0 0 0999 V2000
3.2504 1.4710 -1.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8619 -1.8538 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9845 -3.7641 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 0.8592 0.4562 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2823 2.7572 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 0.8517 -0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4928 3.1972 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 2.8520 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 3.1559 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 -0.6371 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0183 1.3532 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 2.3537 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4829 1.0705 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 1.7491 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 -0.9294 -1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6176 -0.5302 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 -1.3875 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3188 -1.2254 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 -2.3462 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 -2.0217 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1955 -3.1426 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 -2.9803 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 -0.8523 2.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 3.3722 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 1.7209 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 1.4237 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 2.5776 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 4.2265 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 2.3099 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 3.9009 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 3.8057 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 3.5217 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -1.2476 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 -0.9636 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 0.8622 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4186 2.8509 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3581 0.7469 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6184 2.1304 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4708 0.5077 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7881 -1.9876 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8883 -0.7108 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8136 -0.3372 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2617 -0.6070 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1943 -0.8664 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1983 1.1877 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4223 -0.4786 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -2.4839 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -3.8857 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8507 -4.3639 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6515 -0.8362 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 0.1439 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 -1.1017 3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 49 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 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 46 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyldec-6-enamide
4.2 InChl
InChI=1S/C19H29NO3/c1-4-15(2)9-7-5-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+
4.3 InChlKey
MLJGZARGNROKAC-VQHVLOKHSA-N
4.4 Canonical SMILES
CCC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
CCC(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
