3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
2.5216 1.8111 0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 0.0125 1.8637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5816 -0.5708 3.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7694 0.5469 -2.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0915 -0.0233 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 3.1678 -0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 0.6874 -0.2918 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8235 0.4827 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 -0.5384 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 -0.0797 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 0.1262 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 0.0585 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 0.6112 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 0.4123 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 -1.7382 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 -0.4172 1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4141 -0.1396 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5431 -2.9737 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 -0.6142 1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 -0.4756 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 2.9957 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 -4.1311 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 -3.2931 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3076 4.0826 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 0.9274 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 -0.7468 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 -0.2562 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7443 0.8663 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 -1.5641 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1041 -0.8771 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 -0.6323 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -3.8541 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -4.4776 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1151 -4.9622 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7139 -3.9589 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 -3.8159 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 -2.4369 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6236 -0.4311 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 0.2082 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3898 4.1979 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 3.8446 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 5.0266 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 24 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
4.2 InChl
InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m0/s1
4.3 InChlKey
WNFXUXZJJKTDOZ-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C
4.5 lsomeric SMILES
CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C
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
