3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
1.1939 2.4824 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0861 2.6906 -0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4229 -1.7305 1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 -0.4278 1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 0.6925 -0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -0.3921 -0.7293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6693 -2.3596 -0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7675 1.4863 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0596 -0.3277 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0294 -0.4200 -1.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4108 0.3463 -0.9332 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1707 1.0744 0.8314 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1975 1.6538 -0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5922 1.3937 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 -1.8437 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 -0.5404 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 -0.5638 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 -1.3989 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0272 2.1764 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 0.7587 -2.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 -2.6857 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 -1.9040 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4125 -0.4951 0.8358 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7163 -0.0135 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 -0.1924 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5258 -1.0441 -0.5815 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5550 0.8389 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8290 0.7158 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9792 0.0297 2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 0.1112 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 1.2367 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 2.2406 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 2.3149 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 0.6167 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 -1.7481 -2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2899 -2.3982 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 0.2119 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -1.5125 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0109 -2.3943 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 -1.1589 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 -1.4734 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1932 -0.1096 -2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 1.4056 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1534 1.3155 -2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 -3.4211 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 -3.2693 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2218 -2.5003 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 0.2652 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 -1.6513 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0210 -1.0718 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 1.6268 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 -0.3693 3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8851 -0.3389 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9841 1.1227 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7968 -2.9501 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 49 1 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 24 2 0 0 0 0
6 26 1 0 0 0 0
6 28 1 0 0 0 0
7 26 1 0 0 0 0
7 55 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 23 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 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
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2R,7S,8S,9R)-8-[(2S)-2-hydroxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate
4.2 InChl
InChI=1S/C21H26O8/c1-20(9-13(22)10-7-16(23)29-17(10)24)12-8-15(28-19(12)26)21(2)11(18(25)27-3)5-4-6-14(20)21/h5,7,12-15,17,22,24H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17?,20+,21-/m0/s1
4.3 InChlKey
IWQROARLUZNGTO-VUSLHQQSSA-N
4.4 Canonical SMILES
CC1(C2CCC=C(C2(C3CC1C(=O)O3)C)C(=O)OC)CC(C4=CC(=O)OC4O)O
4.5 lsomeric SMILES
C[C@@]1([C@@H]2CCC=C([C@@]2([C@@H]3C[C@H]1C(=O)O3)C)C(=O)OC)C[C@@H](C4=CC(=O)OC4O)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
