3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 0 0 0 0 0 0999 V2000
5.0376 -2.9575 -0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1522 -1.3795 1.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0304 -2.0464 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 0.8517 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6755 -0.2126 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 0.1836 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1252 -1.1524 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4053 1.8829 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 1.5764 2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 -1.0517 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9361 -1.8191 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 0.9811 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 -1.7776 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 0.4628 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1557 1.1999 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 2.6889 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 0.6341 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 1.2702 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 0.5848 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1904 1.1295 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 2.6064 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2252 0.2742 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1155 -1.1855 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0821 -2.7440 1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 -0.8074 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5548 0.2672 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7655 -1.9283 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 -0.6376 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 2.7294 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2823 2.2916 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7485 1.4424 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 1.9517 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 2.4404 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 0.9018 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 2.0360 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 -1.1066 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 -2.4375 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -2.4001 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -0.5842 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 3.1686 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 2.8815 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0047 3.2319 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4197 -0.4417 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 2.3356 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7469 -0.4855 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 2.8787 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8822 3.1949 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3785 2.8978 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2444 0.6422 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1387 -3.1936 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9342 -3.3076 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1219 -2.7608 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
12 14 2 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 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 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 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 23 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
4.2 InChl
InChI=1S/C21H28O3/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14-
4.3 InChlKey
VTSFDGSDUILKPM-ZTXQEUQPSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)OC)C)C
4.5 lsomeric SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)OC)/C)/C
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
