3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-0.6803 -2.3798 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 -0.9945 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 3.1995 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5370 -0.1386 -0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 3.4454 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 -2.4799 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 0.3379 0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 -3.7619 1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1967 0.3305 0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3327 1.1616 -0.6447 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3278 0.0356 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7003 -1.1022 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1475 -0.0331 0.8545 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8783 1.1606 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 -1.1934 0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1647 2.4351 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 0.5950 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5943 1.9063 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 0.8373 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 1.1878 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 -1.1991 0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0573 2.4247 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3209 2.2926 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 -0.0588 2.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2568 1.3169 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1165 -1.4109 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1345 0.2205 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 2.5917 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 -3.5214 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 -4.4623 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 -2.7431 -2.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 0.6705 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8523 -1.4872 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 -1.7364 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1867 -1.3226 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 3.0080 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 3.0976 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 1.7029 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3331 2.5898 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6846 1.8316 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 0.1687 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 0.8930 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 -2.1403 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 0.7349 2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 -1.0168 2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 0.0911 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 -0.5187 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 -1.6440 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3672 3.1703 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 -4.7129 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 -4.0043 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -5.3832 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 -3.0246 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -3.5769 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 -1.8680 -3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 29 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 17 2 0 0 0 0
5 22 2 0 0 0 0
6 26 1 0 0 0 0
6 31 1 0 0 0 0
7 27 2 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 24 1 0 0 0 0
14 22 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate
4.2 InChl
InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
4.3 InChlKey
QDLHCMPXEPAAMD-QAIWCSMKSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC)C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)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
