3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
0.6848 -2.7164 0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4167 -0.4994 0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0060 1.6676 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9745 -0.3120 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4587 1.4077 0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2504 -1.3423 0.0160 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2940 -0.3033 0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2029 -1.1999 0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8214 -2.1843 -1.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6752 0.2789 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3006 -0.3254 -0.7969 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1766 0.4370 0.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2165 -1.7425 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6915 1.1120 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 1.1312 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1398 -2.0797 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 -0.4807 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5998 -1.9376 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 -0.7028 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 1.9077 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 0.0487 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3199 0.0732 2.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 0.1087 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7696 2.4135 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6504 1.5168 -1.5402 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0351 1.4993 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 -0.7204 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2713 1.9393 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 1.0050 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2512 -1.5643 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2288 -2.5615 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 0.6234 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 0.3255 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3846 -1.7097 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9155 -2.4696 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 1.5580 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 1.7775 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 0.7697 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9964 2.1740 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8557 -3.1347 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0278 -1.8375 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2245 -2.5414 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7467 -2.3866 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 0.0561 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -0.8276 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 -1.6551 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 2.5921 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6805 1.9886 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 -0.5580 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2766 -0.0613 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 0.7439 3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3577 0.1680 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 -0.9499 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1836 3.4291 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 2.4846 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 1.8529 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9725 -1.0770 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 2.1941 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5802 -1.7798 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5518 1.0978 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 2.9845 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 17 1 0 0 0 0
2 57 1 0 0 0 0
3 25 1 0 0 0 0
3 60 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
4.2 InChl
InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1
4.3 InChlKey
JMNQTHQLNRILMH-OBBGIPBRSA-N
4.4 Canonical SMILES
CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 边缘鳞盖蕨 |
Marginate Microlepia |
Microlepia marginata |
7. 相关靶点
8. 相关疾病
