3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 65 0 0 0 0 0 0 0999 V2000
-1.7632 -1.6276 1.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 -0.9960 -1.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 2.6773 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 2.2972 -2.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1667 -1.5439 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5889 -2.2539 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 -2.5615 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8102 -0.8330 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1635 -0.5772 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7931 0.4928 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 0.8846 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 1.3512 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 -1.2875 -2.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 -1.8647 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 1.1578 1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 1.7787 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4372 1.9996 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 -1.3115 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 -1.8564 1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 1.7032 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 3.4683 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 1.5218 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 -0.3072 -2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6024 -2.3951 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0227 -1.1341 2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0238 -2.5986 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 1.4044 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 1.9885 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 0.4227 2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -2.6817 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1351 -3.1128 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -3.2581 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -3.1999 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9337 -0.4880 -2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 -1.3273 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1013 0.4393 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3273 1.9618 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 1.4052 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -2.5457 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 2.4320 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 2.9846 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 3.8080 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 3.6201 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 4.1093 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5492 1.6286 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6585 2.0909 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 0.4662 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 -0.7938 -3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 0.1748 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9902 0.4776 -3.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 -3.3381 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 -2.6412 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9664 -2.0495 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 -0.6229 3.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6608 -0.3799 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 -1.8394 3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 -1.9981 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -3.5396 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5081 -2.8179 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9469 1.1936 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0200 2.6755 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0683 2.5464 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1026 0.5027 3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7274 0.6064 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6267 -0.6005 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 9 2 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 14 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
13 18 2 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 2 0 0 0 0
20 40 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 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
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
4.2 InChl
InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3
4.3 InChlKey
UNCDMWKTFLUPHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)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
