3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
0.1222 0.7476 -1.4959 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8514 0.4820 0.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3538 -2.4731 1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 -2.3585 -0.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 0.7943 -2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 0.1522 2.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7507 -0.5202 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 0.7103 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7125 1.8907 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 1.8217 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 -0.5879 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 -1.7637 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6194 0.5747 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0802 3.1376 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5916 3.0021 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 -2.4236 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 0.6097 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6779 -1.8743 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 4.3003 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9487 4.2326 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 0.4990 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 0.6462 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9069 -3.1356 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 0.3311 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 0.4486 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 0.2978 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 0.5287 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 0.1930 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 -3.7689 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -3.3623 -1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1351 0.3908 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9608 0.2235 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9535 -3.7465 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8299 -2.4908 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 -1.5203 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1045 3.2339 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5702 2.9859 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 -2.3249 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1965 5.2588 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 5.1382 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 0.4182 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 -0.4367 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 0.6579 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 0.0611 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -3.5613 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7577 -4.8554 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -3.3790 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 -3.1644 -2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -2.7357 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 -4.4097 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1363 0.4139 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8264 0.1164 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6029 -4.0942 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 -4.4695 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 -3.6513 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 18 2 0 0 0 0
5 22 2 0 0 0 0
6 26 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 13 2 0 0 0 0
11 18 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
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 23 2 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 25 2 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 27 2 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
27 31 1 0 0 0 0
27 43 1 0 0 0 0
28 32 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 2 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-(1,4-dioxonaphthalen-2-yl)oxy-1-hydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate
4.2 InChl
InChI=1S/C27H22O6/c1-15(2)12-13-20-23(27(31)32-3)25(30)18-10-6-7-11-19(18)26(20)33-22-14-21(28)16-8-4-5-9-17(16)24(22)29/h4-12,14,30H,13H2,1-3H3
4.3 InChlKey
UERDSCMBQADHGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O)OC3=CC(=O)C4=CC=CC=C4C3=O)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
