3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
2.0316 0.4321 0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 -0.7065 -1.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 1.8469 1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0001 -0.1292 2.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9492 -0.5886 -3.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1527 0.0085 1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4146 -0.6910 0.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0722 -0.5462 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 -1.9911 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 2.7523 0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6468 -0.5709 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 -0.4299 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 2.7338 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 -0.4006 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 -0.2790 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 1.6541 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -0.2576 1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -2.1824 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 2.5665 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 -0.4478 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 -0.1463 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 2.9287 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 -1.8361 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0659 -0.3151 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8761 -0.1647 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1487 -1.1841 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9097 -2.0558 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -0.6800 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 -2.0933 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 -2.8441 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1250 3.7120 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5534 3.5321 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 1.7888 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 -0.3865 2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7146 -2.6425 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 1.6441 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4630 3.4024 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1954 2.5230 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1938 3.8857 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 2.9316 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 2.1352 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5184 -0.3273 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9508 -0.0612 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1116 -0.8769 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 -0.2804 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 -1.8683 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0733 -2.5475 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4427 -1.0999 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3487 -2.6891 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 -0.6492 -2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6596 0.0114 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 11 2 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 50 1 0 0 0 0
6 21 1 0 0 0 0
6 51 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 18 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
13 22 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
18 23 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 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
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylbutanoate
4.2 InChl
InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3
4.3 InChlKey
ODQATBANLZCROD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)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
