3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
-1.7631 1.7482 1.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 1.5513 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 -1.9964 1.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3394 2.8396 1.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 -1.4925 -1.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 3.7572 -0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1649 0.3080 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0954 -1.9338 -1.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 -4.2353 1.3566 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1734 1.0637 0.4789 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3174 0.7373 0.8152 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0571 -0.0341 -0.1593 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8205 -0.3797 -0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7822 2.4581 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4007 -0.4658 -0.3622 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0203 -1.6599 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5232 -1.4154 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8494 0.9340 -1.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2108 1.9659 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5324 0.2210 0.3338 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4189 0.3151 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 2.1009 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 -1.6397 -1.3276 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0429 0.0611 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 -0.7661 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 2.6531 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 1.3964 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5491 -0.8284 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7396 -3.0345 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 1.8005 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6878 2.5456 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -3.1395 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9113 -1.9763 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2896 -0.8401 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 -2.6199 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 -0.0458 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1188 3.3059 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3644 -2.2847 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 -2.2481 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0870 -2.2237 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 -1.5384 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8137 0.7829 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5620 0.2382 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -0.5380 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 0.0628 2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1081 1.1288 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0819 2.1067 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 3.0973 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1317 -1.6199 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4890 0.9925 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 0.0227 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 -0.7659 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 -0.8759 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0831 -0.0158 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 -3.6692 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 -3.5084 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9722 2.7210 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 2.0376 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9558 1.0877 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 2.3012 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7687 2.7205 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 3.4982 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 -1.7100 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 0.5926 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5354 -2.3020 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3629 -0.1860 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4309 -3.5273 0.0240 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 20 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 32 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 63 1 0 0 0 0
6 26 2 0 0 0 0
7 27 1 0 0 0 0
7 64 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 32 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
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 26 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
20 28 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 29 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 33 1 0 0 0 0
28 34 2 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
33 35 2 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione
4.2 InChl
InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
4.3 InChlKey
GNNAZOFNKOMONV-MSGMIQHVSA-N
4.4 Canonical SMILES
CC12CCC3C(C14C(O4)C(=O)OC2C5=COC=C5)(C(=O)CC(C36COC(=O)CC6O)C(C)(C)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)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
