3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
1.6181 -0.9839 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 -2.3726 1.9506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5294 3.1989 0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 0.4367 2.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5226 1.6327 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1054 0.0497 -2.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2568 3.1259 -1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2136 0.7753 1.0828 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8888 -0.2761 1.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3026 0.3198 1.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4653 -0.1311 1.1926 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6055 0.9857 -0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1579 -1.0749 2.3602 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3719 -1.0428 2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 1.3837 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4755 1.9679 -0.4551 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0848 1.5347 -0.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3366 -0.7725 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 1.8818 2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -2.2653 0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7670 0.6033 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7692 -0.2605 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0187 0.3784 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3790 2.7129 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 -3.3556 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3746 2.0400 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 1.5506 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9828 -0.0946 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6960 -3.2739 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 -4.7434 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3318 1.5726 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2135 0.4766 -1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 -4.3875 -2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -5.8545 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 -5.7648 -1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 2.4657 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4905 2.4398 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9510 1.3284 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0384 3.7927 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -0.9984 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 1.0746 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5503 0.1627 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6535 -0.8284 3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6203 -0.5019 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 -2.0466 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0725 0.6173 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 2.1779 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6163 2.2111 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 -1.1619 2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 -1.6189 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 1.4990 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9630 2.6855 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 2.3492 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0566 -2.3713 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 -1.0978 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 0.4637 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 2.5295 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 2.9098 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9185 3.6468 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 -3.1975 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 2.8667 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8549 3.7894 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 2.5405 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 1.1769 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6194 -0.9220 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -2.3075 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 -3.3418 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 -4.8993 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -4.8220 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4909 1.9906 -3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 -4.2367 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 -4.3359 -3.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 -6.8305 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 -5.7890 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8347 -6.5329 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4330 -5.9739 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8674 2.2474 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5736 0.3562 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5826 1.4887 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0438 1.2739 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7176 4.0391 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6839 4.5920 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1332 3.7954 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 62 1 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 36 1 0 0 0 0
6 32 2 0 0 0 0
7 36 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 28 2 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 60 1 0 0 0 0
26 31 2 0 0 0 0
26 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 32 1 0 0 0 0
28 65 1 0 0 0 0
29 33 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 34 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
4.2 InChl
InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1
4.3 InChlKey
LUKZNWIVRBCLON-GXOBDPJESA-N
4.4 Canonical SMILES
CC(C)C(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)OC(O2)C6CCCCC6
4.5 lsomeric SMILES
CC(C)C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)O[C@H](O2)C6CCCCC6
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
