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
1.8205 -0.5333 0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 0.4839 1.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 -1.8890 -1.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 0.0785 -2.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8246 0.2579 3.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9896 -0.1625 -1.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 0.6103 -0.1604 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1521 0.4383 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7005 1.8867 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -3.2078 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -2.8449 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0067 0.3864 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 0.2175 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 0.1112 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 0.3347 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 -1.7328 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 0.1655 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 2.1093 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -3.6362 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5642 -2.0161 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 0.1635 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3947 -0.0486 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 2.7263 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6733 0.0040 1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2213 -0.1018 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4837 2.9159 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 3.2829 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 0.6517 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 1.8579 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 2.7613 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 -4.0437 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 -2.5635 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 -3.7175 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0810 0.3769 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.7050 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -2.8117 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 -3.9966 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1193 -4.4518 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3878 -1.1801 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 -1.6569 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6142 -2.3095 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3262 -0.0395 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2950 -0.2268 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0363 2.4183 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7359 3.9812 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 2.4973 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 3.0574 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5750 4.3724 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 2.8744 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 0.3628 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 -0.1167 -2.6958 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 12 2 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 21 1 0 0 0 0
5 50 1 0 0 0 0
6 22 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 12 1 0 0 0 0
8 15 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 11 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 17 1 0 0 0 0
14 22 2 0 0 0 0
15 17 1 0 0 0 0
15 34 1 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 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
22 25 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] 3-methylbutanoate
4.2 InChl
InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3
4.3 InChlKey
UTOUNDHZJFIVPK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=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
