3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-3.5018 -1.3576 1.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9853 -2.0452 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0024 -1.3962 1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 -2.6828 0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7988 -0.3681 0.4547 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4692 0.2006 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 -0.9960 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5514 0.7736 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 1.4085 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 0.6866 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3414 2.7620 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 1.3109 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9823 -1.5990 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0859 0.0403 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 -0.7461 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 -1.5107 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9391 -0.7480 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 0.5610 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 3.3972 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 2.6763 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2283 -1.4914 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5866 3.5666 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0643 -1.4943 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 -0.9483 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 0.4326 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9223 -0.5919 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6737 0.9772 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 0.0568 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1335 1.5152 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5789 -0.8402 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6022 -2.0561 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 -2.4006 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 0.3555 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5568 0.9231 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7852 -0.3925 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5348 -2.5610 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1176 1.1224 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 3.1942 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 4.4559 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 -2.0144 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8335 -2.7545 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 4.5768 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4415 3.1264 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 3.6857 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 -0.4889 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 -1.8823 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9434 -2.1278 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5004 -0.9442 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0607 0.0747 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6889 -1.5642 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 40 1 0 0 0 0
2 7 1 0 0 0 0
2 41 1 0 0 0 0
3 17 2 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 19 1 0 0 0 0
11 22 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 38 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(3,4-dihydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
4.2 InChl
InChI=1S/C20H26O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,16,21,24H,8-9H2,1-5H3
4.3 InChlKey
NZIUPDOWWMGNCV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(C(C)(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
