3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 80 0 1 0 0 0 0 0999 V2000
-3.9332 1.7166 -1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2087 3.5270 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 1.5304 2.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7682 -1.8261 1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6328 -0.7014 0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6216 -0.4215 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 4.1215 -1.7358 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5413 -2.3769 -1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 -0.8810 2.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 -0.2042 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 -2.3751 -0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9018 1.8325 -0.0539 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7205 0.6508 0.8834 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1847 0.6348 1.1169 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5869 2.3219 -0.5816 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1455 2.6927 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 1.2094 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2051 -0.6818 0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6546 -0.7327 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -1.8042 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 -0.8610 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 4.3390 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1716 -1.6051 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 5.5624 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6797 -1.4742 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 -0.4819 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4038 -2.7707 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7442 -0.0110 -0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0538 -3.9189 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9171 -2.5455 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 1.4670 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 2.4103 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 1.8813 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6248 -1.4453 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0964 -1.5010 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 -2.5233 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3424 -2.5560 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8001 -2.1990 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 0.8483 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 2.4528 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0627 3.7354 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 2.4811 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3929 1.6214 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 0.4435 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 -0.7737 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3081 1.1575 3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 -2.7966 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 -1.9026 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 -0.2552 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9678 6.1150 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 6.2089 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4436 5.2741 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9476 -0.6628 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9917 -1.1812 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0960 -3.0598 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 -0.6228 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9897 -4.1697 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6091 -4.8241 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3056 -3.6666 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4448 -3.4532 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1885 -1.7460 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2812 -2.2662 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 1.5930 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9046 2.3390 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 3.4502 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 2.1866 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3121 1.8346 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 2.9074 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 1.2285 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1700 -1.7448 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5289 -0.5040 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4488 -3.5206 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9053 -3.3042 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8260 -1.5842 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4190 -2.8157 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1823 -1.1936 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3968 -2.9111 -2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7745 -2.2548 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 46 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 22 2 0 0 0 0
8 23 2 0 0 0 0
9 26 2 0 0 0 0
10 28 1 0 0 0 0
10 34 1 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
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
4.2 InChl
InChI=1S/C27H40O11/c1-14(2)8-20(29)37-22(16(5)6)24(31)33-11-18-12-34-25(38-21(30)9-15(3)4)23-26(18,32)10-19(36-17(7)28)27(23)13-35-27/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27+/m0/s1
4.3 InChlKey
QPMVBTMUWDUUTJ-KZYULCMASA-N
4.4 Canonical SMILES
CC(C)CC(=O)OC1C2C(CC(C23CO3)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O
4.5 lsomeric SMILES
CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@]23CO3)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)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
