3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
4.7023 0.1364 -0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 -4.5053 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5646 2.7785 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 1.0184 1.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 0.6895 -0.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1331 -0.3528 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3182 0.5811 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 0.4760 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 -0.1777 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 -1.3477 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 -1.0565 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 -0.0796 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0475 1.8020 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0567 -2.6772 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 -2.3841 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 -3.2874 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 0.6907 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 2.5724 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 0.9493 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 2.0167 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4983 1.2390 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6434 2.1429 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6862 -1.2248 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 1.2813 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 1.1895 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 -0.7248 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5708 -0.9243 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 -0.9466 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 -0.4340 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3794 -1.1209 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 2.2927 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 -3.3380 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5746 -2.8301 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 3.6022 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7848 1.6746 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2708 0.0054 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 1.3289 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3576 1.6041 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1656 2.4717 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 3.0289 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 3.6673 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 -1.4963 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3661 -1.8964 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1001 -1.3564 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 41 1 0 0 0 0
4 21 2 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 2 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
17 20 2 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[1-(4-hydroxy-3-methoxyphenyl)-4-oxocyclohexa-2,5-dien-1-yl]ethyl]-N-methylacetamide
4.2 InChl
InChI=1S/C18H21NO4/c1-13(20)19(2)11-10-18(8-6-15(21)7-9-18)14-4-5-16(22)17(12-14)23-3/h4-9,12,22H,10-11H2,1-3H3
4.3 InChlKey
JYGLNKMOZROCGM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N(C)CCC1(C=CC(=O)C=C1)C2=CC(=C(C=C2)O)OC
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
