3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 1 0 0 0 0 0999 V2000
-1.7716 1.2767 -0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -1.8386 1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3091 1.4362 -1.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5634 1.2543 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 1.1541 2.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5352 1.9573 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 0.1308 0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7872 -1.1380 0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4069 -0.4243 0.8354 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1625 -0.8249 -0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9964 0.0709 0.4535 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1964 -1.9654 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 0.9771 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -1.7927 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4103 0.6451 0.3872 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1686 1.2989 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 1.0036 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4070 0.4505 -0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9401 -2.1045 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7634 0.1238 -0.0758 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0219 -0.7070 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 1.7042 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -1.8420 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3259 1.6981 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3938 0.7586 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 -0.6465 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4584 -0.5578 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8575 0.6492 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3228 0.0631 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8621 -0.9905 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8825 1.0823 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5112 -0.2007 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4247 -2.2398 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8772 -0.4623 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4790 -0.6118 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 -0.2792 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 -0.5248 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -3.0240 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 -1.5796 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8003 0.4903 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 1.9367 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3509 -1.9328 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -2.5889 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 2.0199 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7003 1.8267 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4453 -2.6044 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 -2.8124 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 -0.4690 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5458 -1.3122 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 1.2665 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 2.2974 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 2.4498 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8648 -2.6418 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 2.6003 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2727 1.9122 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 1.5809 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 -0.0707 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 -1.5620 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5031 0.0532 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8866 -1.5353 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5272 1.0621 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3974 0.0223 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2818 -2.2162 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9098 -3.1212 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4963 -2.3661 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1826 -1.5081 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8994 -0.2271 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6235 0.1593 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 49 1 0 0 0 0
3 17 2 0 0 0 0
4 20 1 0 0 0 0
4 31 1 0 0 0 0
5 25 2 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 26 1 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 2 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 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 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,6R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
4.2 InChl
InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18-,19+,20+,22+,25-,26+,27?,28+/m0/s1
4.3 InChlKey
XXDCTQHRVNTDTI-OZKLRMFXSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C2(C3CCC4(C3(CCC5C4CC=C6C5(C(=O)C=CC6)C)C(=O)O2)O)C)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@]4(C3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C=CC6)C)C(=O)O2)O)C)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
