3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-2.2324 1.6945 -0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 1.0390 1.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2620 -0.1724 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 1.3970 3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 -3.3584 -2.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3226 -1.1369 -2.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 -2.4197 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3647 3.0920 -1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0584 -0.6480 3.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2501 -1.5539 0.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 -3.6807 -1.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0461 5.1588 -0.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 -0.0989 -0.2619 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8816 0.3080 -0.8065 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1851 -1.6242 -0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3224 0.2646 1.2655 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9792 -0.6854 -0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9645 1.0753 1.7093 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2135 -2.0322 -1.8409 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9401 1.2309 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 -1.8017 -1.2941 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2919 0.2579 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 -1.9283 -1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5513 -1.4035 -0.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5378 0.0020 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -2.6591 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0978 2.4271 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 2.4524 -0.2333 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6130 1.0983 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5252 1.0590 2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2577 -0.9378 2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 1.1024 -2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 0.4522 2.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3122 -0.6993 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 -3.5077 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 1.3656 3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5889 -0.0695 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 4.4518 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7438 -4.4896 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 4.9783 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 0.5257 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3007 -0.6590 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -0.9574 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 -1.3748 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 1.5664 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7649 1.1362 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3710 -2.8685 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3108 -1.9396 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0058 -2.8263 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 -1.3951 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 -2.5216 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 -3.6843 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 -2.6385 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4354 3.2017 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 2.7802 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 3.0569 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 0.5023 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 2.0484 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4521 1.2159 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 -0.5984 3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4714 -1.6557 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 -1.4764 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 1.9845 3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 -3.5374 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 -1.4508 -3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 1.2181 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.2147 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 1.9492 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 2.3054 3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9892 0.8933 3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9881 1.5476 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5600 1.0073 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 -0.4959 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7347 -0.2748 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 -4.8082 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2576 -5.3686 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 -4.0352 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3940 4.6817 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 6.0707 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 4.6006 -3.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 33 1 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 18 1 0 0 0 0
4 63 1 0 0 0 0
5 19 1 0 0 0 0
5 64 1 0 0 0 0
6 21 1 0 0 0 0
6 65 1 0 0 0 0
7 24 1 0 0 0 0
7 35 1 0 0 0 0
8 28 1 0 0 0 0
8 38 1 0 0 0 0
9 33 2 0 0 0 0
10 34 2 0 0 0 0
11 35 2 0 0 0 0
12 38 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 23 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
35 39 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 40 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1'S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',10',13'-triacetyloxy-1',7',9'-trihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate
4.2 InChl
InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)24(40-16(5)32)22-26(8,18(33)9-19(38-14(3)30)27(22)11-36-27)23(34)21(39-15(4)31)20(12)25(28,6)7/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19-,21+,22-,23-,24-,26+,27?,28+/m0/s1
4.3 InChlKey
WJMBBODKITXTJA-YHGXYTIQSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)O)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)O)OC(=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
