3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.2130 1.5230 0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 0.5486 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -1.8780 -0.9448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 0.0321 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9932 -3.5747 -0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 -2.7828 1.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2127 0.9017 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7460 -0.3386 1.5690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 0.2579 0.8998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5428 -0.3230 0.8845 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8602 -0.6605 0.1902 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5959 1.7826 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 -1.1599 -1.1198 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5966 -1.7554 0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7593 2.4024 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 2.7344 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 -2.0443 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 -0.8103 -0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5859 -1.3294 -2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 -2.2633 0.1962 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1973 2.8399 -1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 3.1704 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 3.7784 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 0.0091 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7287 -2.3322 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0932 0.1474 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0314 1.1244 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2133 0.4453 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 -0.2713 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 -1.5107 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 -0.3040 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 -2.4297 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 3.2612 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 1.6801 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 2.2557 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 3.6174 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3787 -2.9895 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8502 -2.3161 -2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 -1.6661 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 -0.4859 -2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -2.0068 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 -1.6527 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2512 3.3402 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8468 1.9581 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2321 2.3085 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 3.9011 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 4.7250 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7663 4.0153 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0290 -0.4849 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 1.0159 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -1.3581 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2343 -3.0473 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 -3.5183 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 -2.8266 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8856 1.7358 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4672 1.6641 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4020 0.1720 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 20 1 0 0 0 0
5 53 1 0 0 0 0
6 25 1 0 0 0 0
6 54 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 25 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
4.2 InChl
InChI=1S/C19H30O8/c1-23-14(22)9-11-5-6-13-16(24-11)18-17(15(25-13)12(21)10-20)26-19(27-18)7-3-2-4-8-19/h11-13,15-18,20-21H,2-10H2,1H3/t11-,12-,13+,15+,16+,17-,18+/m1/s1
4.3 InChlKey
QGTVVIFITONCPC-HZYGORRSSA-N
4.4 Canonical SMILES
COC(=O)CC1CCC2C(O1)C3C(C(O2)C(CO)O)OC4(O3)CCCCC4
4.5 lsomeric SMILES
COC(=O)C[C@H]1CC[C@H]2[C@H](O1)[C@H]3[C@@H]([C@@H](O2)[C@@H](CO)O)OC4(O3)CCCCC4
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