3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
3.5817 1.4145 -0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 3.4625 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4944 -2.1655 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -2.7721 -0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2395 -0.7021 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4566 -1.8909 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 -3.1200 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5355 -0.7880 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3356 -3.5310 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8076 -1.0226 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2925 -2.3884 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0909 0.5681 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 -2.3410 -1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 -1.3838 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6113 1.4465 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8821 0.0322 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 2.8311 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 3.2021 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4692 0.0070 0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7724 2.3357 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 2.4158 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 1.6402 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -0.2273 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 3.8268 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3073 2.0483 -0.3900 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5519 0.5989 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -0.5874 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0706 -2.0389 0.1535 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9849 0.0660 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0494 -0.9365 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 -2.8923 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2358 -3.9703 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6115 -4.4110 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 -3.8236 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4727 -2.3570 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2559 -2.6088 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 0.4606 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9059 1.0554 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0771 -2.6370 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 -1.5457 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 -3.1961 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4193 -2.2072 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 -0.6234 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2946 -1.0052 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3882 1.5369 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 1.0215 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3360 0.0143 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6668 -0.1674 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5271 1.0518 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8761 -0.4298 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 4.2355 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0295 1.3027 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 2.6922 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 3.4619 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 2.0471 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 0.0418 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5372 -1.2866 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 1.7802 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1703 3.4820 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 4.8123 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 3.9551 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 0.3140 2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 -2.3908 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 1.1192 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 3.7561 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2801 -3.6737 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
2 65 1 0 0 0 0
3 28 1 0 0 0 0
3 30 1 0 0 0 0
4 28 1 0 0 0 0
4 66 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 2 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
19 23 1 0 0 0 0
19 27 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 26 2 0 0 0 0
23 26 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 58 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-hydroxy-3-[(2R,6S)-6-hydroxy-5-[(Z)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7-/t21-,23+,24+/m1/s1
4.3 InChlKey
FGJIDQWRRLDGDB-LMHZACIZSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)CC/C(=C\CCC2=CC[C@@H](O[C@@H]2O)C3=CC(=O)O[C@@H]3O)/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
