3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-1.8275 -2.2883 1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9746 -1.7637 0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7345 2.2718 0.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 2.1149 -0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 -2.2637 -1.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 0.8513 -1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 -0.8530 1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 2.4742 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3520 -1.0368 -0.0195 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0959 0.3462 0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4114 -0.4190 -0.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1864 0.9131 -0.6690 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9806 -0.9413 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4006 1.1626 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 -1.4578 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6779 0.7179 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -0.1001 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0225 1.2713 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 -1.6341 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3320 -0.3038 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 -1.9227 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 1.1528 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -1.0142 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5529 1.9124 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7196 -3.1854 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 -2.3859 1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8497 3.2774 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 3.1039 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 -1.5641 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7747 0.1884 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4331 -0.2022 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1362 1.3822 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 -1.9465 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 -0.5145 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 2.1708 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1201 0.6797 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 -1.1397 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -2.4292 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8138 0.4036 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2041 1.6760 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0306 -0.6297 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6306 0.0184 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3714 1.8663 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9763 1.8070 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 -2.3259 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6806 -2.0903 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3742 -0.4577 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3513 0.0885 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 -3.8478 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9807 -3.8034 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 -1.6065 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 -3.0546 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 4.2382 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 3.2615 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 4.0513 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 2.7770 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8R,13S,20S)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone
4.2 InChl
InChI=1S/C20H28O8/c21-17-13-5-1-2-6-14(13)18(22)26-11-12-28-20(24)16-8-4-3-7-15(16)19(23)27-10-9-25-17/h13-16H,1-12H2/t13-,14+,15-,16+
4.3 InChlKey
ZXACQVCGGIZLKQ-GEEKYZPCSA-N
4.4 Canonical SMILES
C1CC[C@H]2[C@@H](C1)C(=O)OCCOC(=O)[C@@H]3CCCC[C@@H]3C(=O)OCCOC2=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
