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
-0.1729 -1.4414 -1.7564 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 -1.2923 1.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6166 -0.0197 -2.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0140 -0.5839 0.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 0.2295 -0.1561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8263 -0.3798 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3910 1.6034 -0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0680 1.5152 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 -0.2358 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 -1.8224 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2648 0.6118 -2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 2.7011 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 -0.6828 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9061 -1.0270 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 -2.2100 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 -0.6564 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 3.1112 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 3.2943 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6309 -3.4306 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 -0.9644 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 -0.3239 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7299 4.1146 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 4.2979 1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 4.7079 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9586 -4.6015 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 -3.7583 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 -0.9401 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -0.2996 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6982 -0.6076 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3343 -0.9094 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 0.3661 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 0.2264 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 1.8890 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 2.5141 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3420 1.1292 -2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 -1.8998 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 -2.5096 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 0.6871 -3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 -2.0980 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 -0.7494 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5778 -0.8276 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -1.4198 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 2.6780 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 2.9819 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 4.4337 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1083 4.7593 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 5.4888 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9747 -1.1876 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0700 -0.0405 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 -5.4939 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8875 -4.4655 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 -4.8144 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7983 -4.4938 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6432 -4.1686 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 -2.8700 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9039 -1.4715 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 -0.1094 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0568 -1.9408 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 -0.1864 2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4226 -0.8405 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 1 0 0 0 0
2 56 1 0 0 0 0
3 21 1 0 0 0 0
3 57 1 0 0 0 0
4 29 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 13 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 2 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
18 23 2 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
21 28 2 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 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)-[(1S,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
4.2 InChl
InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m0/s1
4.3 InChlKey
LYDZCXVWCFJAKQ-IMSXRSKXSA-N
4.4 Canonical SMILES
CC1=CC[C@@H]([C@H]([C@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3
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
