3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
2.2864 -2.6598 -0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 -1.4486 -1.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 -1.2261 1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 0.7235 -2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6621 -1.4398 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3598 -0.7183 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 0.6323 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 1.2780 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 1.3101 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 0.5693 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 -1.4841 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 -0.7830 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 2.6497 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 2.6243 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 -0.7831 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0959 -1.4839 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6035 3.3058 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 0.6787 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 -1.2737 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7929 3.4173 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7002 -0.5724 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 0.0070 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0820 -0.5781 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8309 -2.7448 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5687 -2.4785 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0201 1.1451 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 3.1579 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6636 -1.3639 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4227 -0.7342 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9741 0.2337 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3220 -1.9410 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0061 -2.0842 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3125 -0.4875 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 4.3500 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 3.4030 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 3.0038 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6627 4.4699 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9331 -0.5540 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2886 0.0163 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8353 -1.0621 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4446 -0.5884 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0226 0.4645 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5586 -3.2740 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8726 -3.2594 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1336 -2.8572 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -1.6853 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
4.2 InChl
InChI=1S/C20H22O4/c1-11(2)14-10-13-7-6-12(3)16(17(13)19(23)18(14)22)15(21)8-9-20(4,5)24/h6-11,24H,1-5H3/b9-8+
4.3 InChlKey
QRIJFKANMJMVFQ-CMDGGOBGSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)C(=O)C=CC(C)(C)O
4.5 lsomeric SMILES
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)C(=O)/C=C/C(C)(C)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
