3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 69 0 1 0 0 0 0 0999 V2000
-1.3456 3.4319 -1.5997 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8726 0.5524 -2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 1.5843 -0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2753 -2.3841 0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 -0.3625 0.5518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -3.0123 0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 1.8152 -2.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4524 1.1003 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9629 -2.0868 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 -4.7737 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2291 2.8169 2.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -0.4004 -0.0770 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0517 0.7946 -1.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4187 0.7971 -1.5471 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0382 -1.3006 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 -1.1947 -0.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8188 -0.6400 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 2.1108 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 -2.6788 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 -3.1122 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1112 -3.5617 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 2.0355 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2361 2.8776 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 -0.9392 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 2.0464 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6317 0.0802 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7336 1.3584 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 2.9617 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2091 1.2670 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4336 -3.7228 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2211 1.0526 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6816 2.3557 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 -3.0264 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 1.6299 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 0.5279 2.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -0.0756 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 1.0842 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7578 -1.5006 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -1.0656 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9161 2.3675 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 2.0720 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 1.3264 -2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 -4.1039 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 -3.6542 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -4.5681 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 3.5686 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5492 3.5374 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6151 -0.3984 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3010 0.3110 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7492 1.8320 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 3.7108 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 2.3798 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7229 3.5250 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7139 0.5092 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7878 1.9278 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9078 0.7199 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1952 0.5519 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5147 0.4087 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3242 1.9755 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3299 2.6104 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7409 3.2841 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6937 1.9460 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 -2.0305 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4959 -3.5987 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3893 -2.9590 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -0.2683 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8873 0.9193 3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 0.1374 3.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 30 1 0 0 0 0
7 22 2 0 0 0 0
8 25 1 0 0 0 0
8 34 1 0 0 0 0
9 24 2 0 0 0 0
10 30 2 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 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
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 33 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,6S,7S,7aS)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate
4.2 InChl
InChI=1S/C24H33ClO10/c1-13(2)7-19(28)34-22-21-17(16(11-32-22)10-31-14(3)26)8-18(24(21,30)12-25)33-20(29)9-23(5,6)35-15(4)27/h8,11,13,18,21-22,30H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1
4.3 InChlKey
LPWTVFWINSHGLS-STCFVSJZSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OC1C2C(=CC(C2(CCl)O)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C
4.5 lsomeric SMILES
CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@@]2(CCl)O)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=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
