3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 1 0 0 0 0 0999 V2000
0.3163 -2.8849 -0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 1.7580 -1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6740 -0.1958 -0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1219 1.4874 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0110 -1.5596 0.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1602 -0.7682 0.6790 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3868 -1.3102 0.5777 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3439 -1.8471 -1.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7030 0.2043 0.4236 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8723 -0.1820 -0.5920 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6891 -1.2704 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 0.5754 0.8933 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6152 0.3362 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5913 1.0970 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -2.1932 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 -0.3499 0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0785 -1.6915 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8672 -1.8402 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5105 2.0596 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 0.2352 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 -0.0180 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3035 0.4014 2.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 2.3660 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 1.4526 -1.5681 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5750 1.6016 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 -0.5884 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 2.0260 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9678 1.0989 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 -1.5676 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3943 -1.8048 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 0.4064 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 0.6803 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7085 -0.8299 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4260 -2.0774 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4059 1.0477 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 -0.1163 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9772 1.7301 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 1.8012 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2606 -3.2467 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 -2.1186 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 -0.1854 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 -2.4660 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 -1.1267 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 -2.2122 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 -2.4539 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 -2.1209 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7619 2.7394 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4533 2.3176 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4627 -0.2727 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1772 -0.6392 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0059 -0.5922 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 1.1302 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3443 0.5512 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9848 3.4107 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7014 2.2716 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7216 1.6524 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7489 2.2917 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 -1.6380 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6252 1.1729 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0495 3.0533 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 24 1 0 0 0 0
2 59 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 26 2 0 0 0 0
21 24 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 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-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/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
4.3 InChlKey
ATLJNLYIJOCWJE-CWMZOUAVSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)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 |
| 蟾蜍 |
Toad |
Bufo bufo gargarizans, Bufo melanostictus |
| 蟾皮 |
Toad Skin |
Bufo bufo gargarizans, Bufo melanostictus |
| 蟾酥 |
Toad Skin Secretion Cake |
Bufo bufo gargarizans, Bufo melanostictus |
7. 相关靶点
8. 相关疾病
