3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
0.3205 0.0602 1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0246 0.2047 0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3432 1.7846 -0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1165 -3.7617 -1.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 1.1776 2.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 4.0878 1.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 4.7167 -0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 4.0329 -1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -2.5249 -0.8819 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 -1.3737 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7876 -1.7668 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 -0.2429 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 -2.0666 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 -0.5553 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9045 -0.9286 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 -1.0349 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -1.8541 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 -2.8429 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 1.0338 0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0954 1.9496 1.5001 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8435 3.1152 0.8530 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9887 3.7963 -0.2160 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3990 2.7633 -1.1791 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8401 -1.8193 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 3.4063 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 -1.9279 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0417 1.0870 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6167 -1.6742 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 -1.6375 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8454 -1.8914 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 -2.0845 2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 -1.7462 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8388 -1.4824 -2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 -2.6465 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7624 -0.9534 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 0.6856 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0888 -0.0449 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7990 -2.2406 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 -2.9920 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1278 -1.3896 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5232 0.3079 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9042 -1.2667 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 -3.0556 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 0.5866 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3249 2.3205 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8007 2.7833 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 4.3751 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1949 2.2646 -1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 4.1504 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 2.6417 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0060 0.5737 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7865 1.5467 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1391 1.8891 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -1.5820 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 0.8962 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3313 4.3871 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4997 4.2137 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 -1.9711 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 -2.8362 2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 -1.1435 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 -2.4444 3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 -1.7164 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 4.4262 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9631 -0.4212 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 -1.9829 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8301 -1.9296 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 27 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 18 2 0 0 0 0
5 20 1 0 0 0 0
5 55 1 0 0 0 0
6 21 1 0 0 0 0
6 56 1 0 0 0 0
7 22 1 0 0 0 0
7 57 1 0 0 0 0
8 25 1 0 0 0 0
8 63 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,5-dimethylphenyl)-8-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one
4.2 InChl
InChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)/t14?,16-,18-,19+,20-,23+,24?/m1/s1
4.3 InChlKey
UZUGTDHNHPYPHX-WUMYBWKZSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
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
