3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 0 0 0 0 0 0999 V2000
8.0109 3.9987 -0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9162 3.0784 -0.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9691 1.2662 -0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9789 -0.5403 -1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2576 -3.1062 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 -0.4623 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -2.2127 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6818 -3.0366 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 -1.3402 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7392 -0.5934 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6533 -0.8131 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 -2.2480 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 -1.3045 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 -4.3277 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4067 -1.9057 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9081 0.7348 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8309 -1.8844 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1764 0.8128 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7251 0.2506 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1091 0.0390 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1330 -0.8743 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1159 2.0831 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0790 0.5069 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4933 0.3986 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7432 1.6732 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6560 1.0401 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1127 2.9813 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9022 0.4850 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4836 5.3008 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 -1.3578 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 -3.9868 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6887 -2.1962 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 -1.4708 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -3.0809 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4679 -0.4862 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 -5.1224 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 -4.7203 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 -4.1212 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 -0.9880 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4410 0.7294 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 1.6602 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8513 0.8168 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2755 -2.8551 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4982 1.1283 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2718 -0.8602 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7145 -0.5161 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4535 -1.9026 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3857 -0.2783 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1124 2.3405 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4700 2.9339 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7402 1.9953 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0194 0.5805 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4999 -0.5226 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8106 1.7154 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7355 1.9610 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0607 5.3323 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7281 5.5688 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3051 6.0197 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8022 0.9090 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 29 1 0 0 0 0
2 27 2 0 0 0 0
3 28 1 0 0 0 0
3 59 1 0 0 0 0
4 28 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 15 2 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 19 2 0 0 0 0
10 33 1 0 0 0 0
11 17 2 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
4.2 InChl
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
4.3 InChlKey
RAFGELQLHMBRHD-SLEZCNMESA-N
4.4 Canonical SMILES
CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O
4.5 lsomeric SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)O
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
