3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
8.5474 1.5285 0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8806 -0.0034 -0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6374 -0.0760 -0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6124 -1.6828 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 -0.8568 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4029 0.6484 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 -0.0916 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 -0.1894 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2901 -0.1153 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 -0.0205 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 -0.5300 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -2.3608 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9090 0.3240 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1321 -0.7799 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 2.1518 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6237 -0.5271 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3734 -0.0314 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9159 0.5665 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1531 -0.1862 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4125 0.2877 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9160 -1.9946 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8186 0.3478 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7039 1.7591 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5847 -0.6168 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6412 2.4487 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 0.9892 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 0.8975 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 -1.1960 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 -1.1058 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 -1.5928 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1375 -2.6754 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1208 -2.8125 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -2.7998 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 1.3868 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2045 -1.8590 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 2.6073 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 2.5918 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9214 2.4607 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2427 1.0468 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9902 1.6424 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0248 -1.2660 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9786 -2.4236 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8724 -2.1762 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1702 -2.5496 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8704 2.0592 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6026 2.0090 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9107 2.3833 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9707 2.7240 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4663 2.0126 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2951 3.3490 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4339 -0.6464 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 22 2 0 0 0 0
3 24 1 0 0 0 0
3 51 1 0 0 0 0
4 24 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 14 2 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 18 2 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 24 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
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E,10E,12E,14E)-16-methoxy-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid
4.2 InChl
InChI=1S/C21H26O4/c1-16(12-8-14-18(3)20(22)23)10-6-7-11-17(2)13-9-15-19(4)21(24)25-5/h6-15H,1-5H3,(H,22,23)/b7-6+,12-8+,13-9+,16-10+,17-11+,18-14+,19-15+
4.3 InChlKey
DGGQUKOLHQXDLV-QTNXRKSWSA-N
4.4 Canonical SMILES
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC)C=CC=C(C)C(=O)O
4.5 lsomeric SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC)/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
