3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
0.1916 -1.6864 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6182 -1.7396 2.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 -0.1944 -2.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4887 -1.5095 -0.6051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 1.2074 -0.4817 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4662 0.5592 0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8300 0.4977 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2093 0.3743 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 -0.0146 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 -0.0523 1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 2.7188 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 -0.7701 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8076 -0.4794 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 -1.9514 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 3.2723 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4824 3.5324 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 -0.9664 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6655 4.6531 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4176 4.9131 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 -1.4431 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 -0.6654 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 -2.4303 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 5.4735 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 -1.6270 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3746 -0.8494 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2468 -2.4801 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1497 -1.3302 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6581 -2.9721 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8902 -2.0361 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2213 -2.0041 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 1.0815 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 1.1928 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -0.3663 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 1.1570 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 1.3183 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 -0.3619 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -0.4125 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2595 -0.3287 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 0.1455 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3112 -2.5645 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 -2.1309 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 2.6752 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3247 3.1067 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 5.0899 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 5.5518 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6432 -2.7560 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 6.5485 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 -2.0030 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8407 -0.6181 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 -2.0571 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 -0.3879 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8414 -3.8203 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8600 -3.3024 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3693 -2.1757 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9536 -1.4791 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6701 -1.3713 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -2.9044 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1913 -1.3040 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8936 -3.0101 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2684 -2.0854 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 1 0 0 0 0
2 50 1 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 37 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 23 2 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 2 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,6-dihydroxy-4-methoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
4.2 InChl
InChI=1S/C26H30O4/c1-17(2)8-7-9-18-12-13-21(22(14-18)19-10-5-4-6-11-19)26(29)25-23(27)15-20(30-3)16-24(25)28/h4-6,8,10-12,15-16,21-22,27-28H,7,9,13-14H2,1-3H3/t21-,22+/m1/s1
4.3 InChlKey
VJYZXZFPGQYBKT-YADHBBJMSA-N
4.4 Canonical SMILES
CC(=CCCC1=CC[C@H]([C@@H](C1)C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3O)OC)O)C
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
