3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 75 0 1 0 0 0 0 0999 V2000
-0.7301 -0.3034 0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 2.7002 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 -2.5349 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 -0.5347 1.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2798 2.3645 0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7854 -1.0735 -2.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 4.2144 -0.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 -2.5698 2.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6003 -3.1030 -0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 2.4724 -0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 0.7723 0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1188 0.2025 -1.1804 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4203 -0.6083 -0.9623 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5074 1.3750 1.0795 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5569 1.9907 -0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3326 -1.2311 -0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8755 0.6578 1.0949 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4188 0.3273 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 -0.7169 -1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2902 -1.8924 -0.0801 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2195 -1.2797 -0.4467 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9424 0.1221 -0.4523 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3062 2.0151 -1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4513 0.9965 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 3.1055 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0147 -0.9860 -2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 -2.8702 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 1.5431 2.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5316 0.0090 -0.4176 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7723 -2.1500 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 -1.6892 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2739 -2.3642 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9923 -1.0456 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1318 -0.3353 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1147 1.4018 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0032 -0.8386 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3494 1.4700 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7455 0.3869 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2743 0.9811 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6119 1.3089 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3936 -0.1682 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5770 1.2411 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2290 -2.4479 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 -1.7987 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6854 0.6126 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 3.0059 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 1.9972 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 0.3439 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 1.5868 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 -1.6663 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 -1.4782 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 -0.0954 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 -3.8461 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 -3.0622 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 2.3007 2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 0.6025 2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8801 1.8999 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 -3.1387 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 -1.6892 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -2.9730 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 3.1727 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 0.5236 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 -1.1491 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1819 -0.6415 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 -1.6065 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1128 -3.9435 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 2.4092 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6361 0.4210 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 15 1 0 0 0 0
5 61 1 0 0 0 0
6 19 2 0 0 0 0
7 25 2 0 0 0 0
8 31 2 0 0 0 0
9 32 1 0 0 0 0
9 66 1 0 0 0 0
10 35 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 27 1 0 0 0 0
20 31 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 29 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
33 36 2 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 65 1 0 0 0 0
37 38 2 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S,8S,9R,15R,17R,18R,21S,24R,26S,27S)-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,13-diene-4,10,22,29-tetrone
4.2 InChl
InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3/t12-,14+,15-,16+,18+,19-,23+,24+,25-,26+,27+,28-/m0/s1
4.3 InChlKey
CGVBSJOSWAZUIF-NHEONHGESA-N
4.4 Canonical SMILES
CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8=CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)OCC2C(=O)O3)C
4.5 lsomeric SMILES
C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H](C8=CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)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
