3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 39 0 1 0 0 0 0 0999 V2000
0.2605 -0.2927 1.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 0.7708 -1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 3.0053 0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9768 1.9427 0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 0.0171 -0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 -1.9345 0.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 -2.8001 -0.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 1.7482 0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8915 0.9683 1.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2783 0.6920 0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2305 0.8659 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 1.9487 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 0.1338 -0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 -0.2638 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 -0.1925 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 1.0414 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 -1.2681 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 -0.9986 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 0.0395 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 -1.0798 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 -1.3235 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5503 -1.7860 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 -1.2343 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0109 1.5360 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1745 2.2562 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 2.7697 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 0.1236 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 1.9145 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 2.8582 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 -2.1452 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 -1.3892 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 2.3383 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 -1.9197 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0403 -1.0356 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 -1.8779 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
15 21 2 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12R,13S)-1,13-dihydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,14,17-pentaen-16-one
4.2 InChl
InChI=1S/C16H12O7/c17-8-1-2-15(18)13(3-8)20-6-16(19)9-4-11-12(22-7-21-11)5-10(9)23-14(15)16/h1-5,14,18-19H,6-7H2/t14-,15+,16+/m0/s1
4.3 InChlKey
GLFFSZJIPRAXLU-ARFHVFGLSA-N
4.4 Canonical SMILES
C1C2(C(C3(C=CC(=O)C=C3O1)O)OC4=CC5=C(C=C42)OCO5)O
4.5 lsomeric SMILES
C1[C@@]2([C@H]([C@]3(C=CC(=O)C=C3O1)O)OC4=CC5=C(C=C42)OCO5)O
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
