3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
-4.9479 2.6185 0.1395 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 1.5630 1.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 -0.4663 -1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1977 1.8479 1.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 1.5940 -0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -2.6761 1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3893 -1.8324 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 3.7509 -0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 -1.8117 2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 0.8499 -0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6621 1.1822 0.3611 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9490 -0.5666 0.4610 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3668 -0.1716 0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3438 -1.1667 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 1.8580 0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0541 -0.5554 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3057 2.3031 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 0.5987 2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2993 -1.8767 2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 -1.3158 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 2.6387 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 2.2129 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8366 -1.5332 -2.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -2.5501 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 2.3798 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 -3.4360 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5259 1.5445 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5032 1.9769 -1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 -3.1467 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 -4.1111 -2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6166 -1.7023 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 0.7610 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 -1.1577 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -0.2066 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 -1.2765 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -2.1585 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 2.8635 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 2.0753 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7568 3.2411 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5911 1.7079 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 0.6659 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8786 -1.7631 3.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6093 -2.4149 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 1.1717 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 2.8167 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9293 -1.9859 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6755 -2.2121 -3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0478 -0.5812 -3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5486 3.4341 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 -4.4776 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 -3.2888 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 1.8631 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5234 1.6512 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3589 0.4812 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4950 2.1218 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 2.5853 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 0.9246 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 -3.2992 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 -3.9946 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7308 -5.1497 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5143 -3.9346 -3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -0.9925 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2094 -1.5131 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6905 -1.4882 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 40 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 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 23 1 0 0 0 0
21 22 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 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
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,6S,7S,7aS)-6-acetyloxy-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
4.2 InChl
InChI=1S/C22H33ClO8/c1-12(2)6-18(25)28-9-15-10-29-21(31-19(26)7-13(3)4)20-16(15)8-17(30-14(5)24)22(20,27)11-23/h10,12-13,16-17,20-21,27H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1
4.3 InChlKey
QERAXRDNYJPTRN-PNBTUHDLSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]2(CCl)O)OC(=O)C)OC(=O)CC(C)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
