3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
-0.1056 1.5358 -2.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 3.4761 -0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4589 0.2953 -0.6408 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2961 -0.9091 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 0.9247 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3892 1.3670 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 -1.5412 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 -2.4938 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 -2.9927 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 -0.0179 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 2.1568 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6392 -2.8229 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4375 -3.1226 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 -0.2782 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 3.2093 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7707 -1.3872 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6696 -1.2349 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0324 0.4217 2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7410 -0.5187 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 3.9624 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8551 -0.9382 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 0.9083 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 -0.0709 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -0.5917 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 -1.6604 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 1.3072 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 1.8183 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 -1.1550 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 -2.5073 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8709 -4.0607 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 -0.5532 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 2.6609 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4478 1.4411 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 -3.3772 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 -3.2967 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1363 -2.8217 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 -2.8460 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3842 -4.2142 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9780 -1.0291 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3518 -2.0309 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0132 -1.7051 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5213 -0.7108 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 1.0036 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 1.0975 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 -0.3161 2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 4.6273 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 3.2613 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4604 4.5568 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8073 -0.9308 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9327 -0.2306 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7346 -1.9276 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 1.5913 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7631 1.0894 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 1.1467 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 3 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 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 17 1 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8,12-dimethyl-5-(3-methylbut-2-enyl)trideca-7,11-diene-2,4-dione
4.2 InChl
InChI=1S/C20H32O2/c1-15(2)8-7-9-17(5)11-13-19(12-10-16(3)4)20(22)14-18(6)21/h8,10-11,19H,7,9,12-14H2,1-6H3
4.3 InChlKey
BHIXYSIMAANYBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC(CC=C(C)C)C(=O)CC(=O)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
