3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
2.4983 -3.1659 -0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -0.5843 1.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4565 -0.7873 -1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 0.1111 1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2014 2.5679 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 -0.1405 0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 4.2438 -1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -2.2256 -0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0644 -0.7259 -0.9336 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9921 -1.9342 -0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0383 0.3313 -0.3080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6613 -1.5042 1.2460 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5591 -0.2671 -0.6662 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1212 -3.1591 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9505 -0.8616 0.7120 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4311 0.5996 1.1881 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8063 -1.0271 -2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -0.1521 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 1.6881 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 -0.1927 0.8566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3380 1.2620 1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 0.9084 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0365 1.5066 2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1175 3.8313 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0833 -1.0999 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 4.6523 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1963 -0.5356 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5975 -0.8377 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7823 -0.1573 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -2.3441 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -2.3265 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6876 0.8160 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 -3.2154 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 -3.7023 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7204 -1.6320 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2869 1.2843 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 -0.1573 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 -1.3141 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 -1.8558 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4754 -1.1495 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9792 0.4549 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 1.5612 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1110 2.1254 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 -1.1431 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 2.0121 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 -1.7576 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5956 -0.3182 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 2.2193 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 0.7231 3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 2.0422 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9462 5.6492 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8674 4.1806 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5674 4.7528 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 -0.9639 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 0.5447 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3368 -0.4310 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8181 -0.2667 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5680 0.9147 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1391 -0.5905 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6466 -2.8563 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8694 -2.5416 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1887 -2.7943 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 46 1 0 0 0 0
4 15 1 0 0 0 0
4 47 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 24 2 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 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
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 57 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
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1
4.3 InChlKey
PNKLMTPXERFKEN-MLXHEQMXSA-N
4.4 Canonical SMILES
CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C
4.5 lsomeric SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=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
