3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
4.7344 -1.2201 0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 1.4667 1.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 1.7157 -1.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 2.3694 -1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 -1.4532 0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6689 -0.9534 -0.0101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3348 -1.2654 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 -0.9255 -0.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7715 0.3966 0.7357 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7511 -0.1964 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 -2.1789 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0137 -0.2978 -0.1668 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3681 -1.6630 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 -0.3254 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 0.6302 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 -2.3044 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1338 0.9567 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0359 1.5503 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 -2.2908 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 0.6296 0.4197 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2652 1.7963 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 1.0654 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2240 0.0319 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 2.4656 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -1.7545 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 -0.5196 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 -2.2100 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -0.2550 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 0.2517 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 -3.2707 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 -1.9313 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 0.2578 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8348 -2.3163 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -1.6183 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 -3.2499 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 -2.5522 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 -1.7851 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 0.5831 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8888 1.6156 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 -3.0416 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -2.2323 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4630 -2.6486 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7997 1.5404 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 2.6253 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4375 -0.7288 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2412 0.2238 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6219 1.7787 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7393 -0.8256 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9858 0.7796 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7640 -0.2958 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 3.2587 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 1.9795 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 45 1 0 0 0 0
2 15 2 0 0 0 0
3 22 1 0 0 0 0
3 52 1 0 0 0 0
4 24 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 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
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
4.2 InChl
InChI=1S/C20H28O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h4,10-12,15,17-18,21,23H,5-9H2,1-3H3/b13-4-/t11-,12+,15+,17+,18+,20+/m1/s1
4.3 InChlKey
NDSSXIGJWWQDCU-UCEBQYGXSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2C[C@@]3(CCC(=C3C/C=C(\[C@@H]2C(=O)[C@H]1O)/C=O)[C@H](C)CO)C
4.5 lsomeric SMILES
-
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
