3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-1.4851 2.7186 -0.6241 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -0.8097 -1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -1.3049 -1.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 -2.6352 0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9656 -3.3318 -0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 3.2723 -2.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7379 -1.2064 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 0.6590 0.7404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6896 0.0333 0.6608 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7629 -0.2227 0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9870 1.5768 0.5864 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4960 2.1477 0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0997 2.4154 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1801 0.4768 -0.0925 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4339 1.9096 1.0565 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7496 -0.5950 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2078 0.2781 2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 -1.6913 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8941 -0.5316 2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4398 1.2114 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 -0.2893 0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0909 1.1148 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5747 -0.9909 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 -1.9912 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 3.4111 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 2.4750 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 -1.2049 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2664 -1.2364 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2935 -3.9017 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9965 -1.7567 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7032 0.0296 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9478 1.8605 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 2.7412 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0824 2.2459 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 3.4803 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9865 0.9946 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 1.5421 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4470 0.6089 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 -0.7981 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 0.7594 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 0.1641 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 -0.7510 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 -1.4697 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 1.3980 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 1.6592 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4579 -0.7919 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 1.2224 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 0.4815 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 3.8750 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 3.5900 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 3.9250 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3032 -2.2640 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3757 -0.6997 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 -0.8125 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4562 -3.8365 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 -4.9611 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1821 -3.4319 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 -2.6031 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9916 -2.0975 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1088 -0.9593 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 26 2 0 0 0 0
7 28 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 25 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 24 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate
4.2 InChl
InChI=1S/C23H30O7/c1-10-7-15(29-12(3)24)21(27)23(5)13(10)8-16-22(4)14(9-17(25)30-16)11(2)19(28-6)18(26)20(22)23/h10,13-16,20H,7-9H2,1-6H3/t10-,13+,14+,15+,16-,20+,22-,23+/m1/s1
4.3 InChlKey
XWNXCBLGFWPHOO-DPQKTLCVSA-N
4.4 Canonical SMILES
CC1CC(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC(=O)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC(=O)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
