3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.3261 3.0208 -1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0799 1.1016 1.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 1.1571 -2.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4863 -0.4216 -1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 1.2757 -0.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2439 -0.1790 -0.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8520 0.7261 1.0803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2801 -0.1132 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 2.2534 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 2.1709 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3613 1.0388 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 -1.0492 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 -0.4340 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8594 -1.5944 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 0.8537 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5228 0.1739 2.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 -2.5345 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 1.7785 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 0.6921 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3080 -1.7308 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 -0.7625 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8413 -3.1823 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -3.0384 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5609 -1.2028 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 0.2759 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 3.2895 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 2.0420 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7035 2.8128 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6717 2.6061 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 1.2222 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 1.6726 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3107 -0.8402 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -0.5593 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 -2.1247 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 -2.1470 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -0.7595 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 -0.0245 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 0.8817 3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 -2.9006 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4569 1.1869 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 1.2339 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 -2.7624 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 -2.9927 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4029 -2.8164 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -4.2693 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 -2.5297 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8935 -2.9016 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 -4.1115 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 3.3652 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 -2.2836 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 49 1 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 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 13 1 0 0 0 0
12 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
4.2 InChl
InChI=1S/C20H26O4/c1-12(2)14-6-7-20(18(23)24)9-8-19(3)15(17(14)20)5-4-13(11-21)10-16(19)22/h4,11-12,15H,5-10H2,1-3H3,(H,23,24)/t15-,19-,20+/m1/s1
4.3 InChlKey
PDFVQJPCHCWDIY-YSGRDPCXSA-N
4.4 Canonical SMILES
CC(C)C1=C2[C@H]3CC=C(CC(=O)[C@@]3(CC[C@]2(CC1)C(=O)O)C)C=O
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
