3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 81 0 1 0 0 0 0 0999 V2000
-2.3850 -0.7427 1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 2.0410 -0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6250 -2.3276 -1.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 0.0895 -2.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 0.9173 1.0376 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7320 -0.7160 -1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1761 1.7830 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1876 1.0855 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6934 0.2161 -2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4033 0.0348 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 0.7035 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 0.7995 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 -0.5182 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 1.0458 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5054 -1.6833 0.8869 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1430 1.4421 2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -0.0510 -0.4328 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0720 -2.0177 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8000 -1.0912 -2.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 -1.4216 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0861 1.2116 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3467 -2.1839 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 2.9065 2.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7403 0.1314 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 -3.6118 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3339 3.5209 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 0.3680 -1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 -4.0994 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 2.7237 2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 5.0011 1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 -0.5835 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 1.5404 -2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1899 -3.1751 1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3451 -5.5478 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 -0.3624 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1198 1.7615 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9644 0.8101 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6027 2.0159 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9595 2.7530 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2063 1.0912 -2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 -0.2807 -3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9739 -0.6861 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1318 0.7577 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 1.5712 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9079 -0.0992 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2199 -2.4583 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 0.8535 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7283 1.2928 3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 0.0289 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 -2.5235 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8245 -2.7144 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3558 -1.8415 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3558 -1.6324 -3.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 -0.1999 -3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5739 -1.7309 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 1.5482 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5818 2.0432 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1183 0.3607 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2416 -2.1576 2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 -1.5116 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 3.5608 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 -4.3253 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 1.8746 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3814 3.3463 2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 2.3665 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 5.4097 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1965 5.2105 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 5.5322 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 -1.5069 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 2.2894 -2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 -2.1233 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 -3.4580 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 -3.2629 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -6.1787 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8462 -5.6906 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -5.8980 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 -1.1049 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5341 2.6746 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0365 0.9820 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 20 2 0 0 0 0
4 24 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 2 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 35 1 0 0 0 0
31 69 1 0 0 0 0
32 36 2 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 37 2 0 0 0 0
35 77 1 0 0 0 0
36 37 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-benzoyl-2,6-bis(3-methylbut-2-enyl)-2-[(2,4,4-trimethylcyclohexen-1-yl)methyl]cyclohexane-1,3,5-trione
4.2 InChl
InChI=1S/C33H42O4/c1-21(2)13-14-26-29(35)27(28(34)24-11-9-8-10-12-24)31(37)33(30(26)36,18-15-22(3)4)20-25-16-17-32(6,7)19-23(25)5/h8-13,15,26-27H,14,16-20H2,1-7H3
4.3 InChlKey
DYIFRHDHDAUUIH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(CCC(C1)(C)C)CC2(C(=O)C(C(=O)C(C2=O)C(=O)C3=CC=CC=C3)CC=C(C)C)CC=C(C)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
