3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
2.4819 -2.7454 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2873 0.4933 -0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5715 0.7138 1.8443 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 1.4695 -2.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 -0.1757 0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9049 0.8534 -0.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8970 -1.4997 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2371 0.2129 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 1.9519 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 0.4263 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -2.1143 -0.5018 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3655 1.1656 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 2.2215 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2308 2.9273 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -1.1179 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6072 -0.6047 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4846 -1.3288 -2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0052 -0.0003 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1833 1.6198 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0354 -1.0171 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4251 -0.4235 0.9984 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4647 -3.7669 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6759 -0.0056 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5440 0.7447 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 -0.4375 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5364 1.3403 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 -2.2378 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 1.4947 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 2.5335 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 0.8299 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 1.2720 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 -2.8769 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3081 0.6301 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 1.6724 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 2.9749 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9341 3.5105 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 3.6448 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3916 -1.5119 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 -1.4399 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 -1.0047 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 -0.6191 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 -0.9851 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5474 -2.2873 -2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 0.8693 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 0.8310 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3311 2.3926 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1631 1.1852 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 -1.2858 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9751 -1.9304 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 -1.1592 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5654 0.6333 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8548 -0.8962 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 -4.2366 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 -3.3641 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1832 -4.5381 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4859 1.0323 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 56 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 35 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
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,6R)-4-hydroxy-6-[2-[(1R,2R,3S,6R)-3-methoxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]oxan-2-one
4.2 InChl
InChI=1S/C20H32O4/c1-12-4-6-18-14(8-12)9-19(23-3)13(2)17(18)7-5-16-10-15(21)11-20(22)24-16/h9,12-13,15-19,21H,4-8,10-11H2,1-3H3/t12-,13-,15-,16-,17+,18?,19-/m1/s1
4.3 InChlKey
KDQCNOMWAKRNFL-KAKBQZBMSA-N
4.4 Canonical SMILES
C[C@@H]1CCC2[C@H]([C@H]([C@@H](C=C2C1)OC)C)CC[C@@H]3C[C@H](CC(=O)O3)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
