3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 0 0 0 0 0 0999 V2000
-1.8176 -1.7688 1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 -0.4216 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 1.9462 -1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 1.3346 1.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8051 3.0500 1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 1.0060 -2.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 -2.7087 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 -2.9460 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 -3.8243 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2843 -1.8159 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 -3.6323 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 -2.0357 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1006 -2.3316 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 -1.7807 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6400 -0.9316 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 -0.4635 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 0.8002 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 1.6582 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 2.9305 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3596 2.6451 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 3.0028 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 2.6674 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 1.6109 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 2.0088 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5682 -1.7353 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 -2.6598 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 -3.0203 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 -3.9016 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 -4.7928 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 -3.8627 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 -0.8611 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -1.7496 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 -4.4550 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 -3.6527 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 -2.0717 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0795 -3.0004 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -2.5123 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 -1.6607 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7241 -0.8885 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6384 -1.1104 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 0.0442 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7401 1.3821 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 0.5327 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 3.3167 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 3.6878 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 3.5361 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 1.7467 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6946 2.7562 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-hydroxy-6-oxopyran-2-yl)tridecane-2,4,6-trione
4.2 InChl
InChI=1S/C18H24O6/c1-2-3-4-5-6-7-13(19)8-14(20)9-15(21)10-17-11-16(22)12-18(23)24-17/h11-12,22H,2-10H2,1H3
4.3 InChlKey
IKWJKXLYAXLVCL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)CC(=O)CC(=O)CC1=CC(=CC(=O)O1)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
