3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
3.4269 -1.1741 -2.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 -2.4541 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 1.2579 -0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6821 -1.1656 2.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8265 1.6378 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6766 -0.6594 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 2.0691 1.8997 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 3.2578 1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 -0.3565 -1.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8376 0.0274 -0.7390 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3968 -1.2874 -1.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4577 -0.3457 0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8195 -2.0337 -0.0390 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9554 0.3856 0.3307 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7606 -1.4065 1.1127 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6364 -0.9607 0.7017 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2458 -1.8897 -2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 -0.9225 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6706 1.1097 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 0.9200 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 -2.0869 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8065 -1.6264 -0.4124 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3828 -2.6942 0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5840 -3.3951 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5982 2.0463 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 2.8030 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5893 -0.0954 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 2.9028 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4071 0.9331 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1107 3.4562 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9193 0.6684 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2759 -0.6941 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6776 1.7729 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 -2.9235 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 0.8564 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 -0.9198 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6687 -0.9728 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5863 -1.4158 -3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 -2.9651 -2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 -1.6925 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9134 -0.1690 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 0.8578 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 2.0816 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 1.2475 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 1.5586 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 0.6547 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 -1.3732 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1722 -2.8870 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 -2.1575 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -3.4607 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 -0.4142 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 -2.6994 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 -3.8386 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 -4.1997 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3427 2.2706 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1185 3.5358 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0962 3.5461 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1879 1.9114 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0783 0.9690 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 4.1121 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 4.0402 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 2.7034 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2364 0.6712 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3588 -0.8568 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8093 -1.5107 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9474 -0.7671 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7591 1.6140 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4569 2.7531 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4046 1.8041 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 51 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C24H36O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h12-13,16-17,19-21,28H,7-11H2,1-6H3/t13?,16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
4.3 InChlKey
DYGRHKFNWPBAIX-PEODIITASA-N
4.4 Canonical SMILES
CC1C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
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
