3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
3.8032 -1.4761 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -2.6958 -1.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1576 -0.7389 2.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 3.4355 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5335 3.3980 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2967 3.9355 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 2.9233 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 3.0442 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 1.5020 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 1.6139 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 0.4274 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 0.7723 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 -0.9566 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5827 -1.7002 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8156 0.7601 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2316 0.0063 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 -2.5409 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 -1.5555 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8091 -0.0180 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2251 -0.7718 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5138 -0.7840 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 -3.2369 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 -2.2515 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 -3.0923 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 2.4486 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 4.1097 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 2.7626 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 4.4076 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 4.0041 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 4.9517 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 3.6190 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 2.9888 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 3.5320 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1959 3.0211 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3415 1.2844 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 1.4486 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 1.6508 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4942 1.0950 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3473 0.6490 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 0.3881 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 1.3540 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 0.0110 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8127 -0.0272 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 -1.3681 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2873 -1.3899 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 -3.8920 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1483 -2.1475 3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 -3.6332 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 -2.1702 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -0.7627 3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 1 0 0 0 0
2 49 1 0 0 0 0
3 18 1 0 0 0 0
3 50 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,6-dihydroxyphenyl)-9-phenylnonan-1-one
4.2 InChl
InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
4.3 InChlKey
IAXIHKJASWPASP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCCCCCCC(=O)C2=C(C=CC=C2O)O
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
