3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-2.3699 2.8051 -0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7677 -3.4361 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3876 -1.5703 0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5689 0.7552 0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 -1.9600 -1.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7990 0.4353 0.6233 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5852 1.2339 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5132 -0.1222 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5229 0.3681 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 -0.7732 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6559 -0.7205 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2440 0.1001 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5777 -1.0847 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 0.1822 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 1.6989 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 2.4598 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 1.8692 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 -2.0441 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 -2.1955 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6968 -0.6404 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3528 0.6930 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 -1.2211 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 -0.5701 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 1.0056 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 -0.4633 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1973 3.1952 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6072 1.1025 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8378 0.5928 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5363 1.5665 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -0.7939 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9302 -1.4177 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5817 -0.3427 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1205 -1.2852 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 1.0229 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9274 2.1818 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4700 3.0312 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5546 3.1173 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2654 -2.9147 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -1.2104 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 0.4414 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7199 1.4841 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 1.8137 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4587 0.1497 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9575 3.1978 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5176 4.0294 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6902 3.3941 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 2.6227 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4429 -4.0798 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 47 1 0 0 0 0
2 19 1 0 0 0 0
2 48 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
13 22 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl]-4,7-dihydroxy-3-methylnaphthalene-1,2-dione
4.2 InChl
InChI=1S/C21H22O5/c1-5-11(2)8-12(3)6-7-17(22)16-9-14-15(10-18(16)23)21(26)20(25)13(4)19(14)24/h6-11,23-24H,5H2,1-4H3/b7-6+,12-8+/t11-/m0/s1
4.3 InChlKey
ZHOPWFQHOCCUHF-QBHSOJFESA-N
4.4 Canonical SMILES
CC[C@H](C)/C=C(\C)/C=C/C(=O)C1=C(C=C2C(=C1)C(=C(C(=O)C2=O)C)O)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
