3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-2.2437 1.9953 -0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0949 -0.0455 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1884 1.9074 -1.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 0.0754 2.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9715 -0.5769 -0.4090 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1663 -0.0770 0.4564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2972 1.4636 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8735 -2.1305 -0.3916 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3592 0.0781 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4665 -0.7460 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5909 1.8961 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8570 1.2954 0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4752 -0.3527 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6547 -0.1169 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2219 -2.7599 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3831 -2.1157 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 0.3173 -0.5954 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2682 -2.7158 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 -0.0814 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 2.1624 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2208 0.4829 -1.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5070 -0.0083 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 0.0529 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -0.2882 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -0.3982 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 1.8912 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 -2.4450 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2752 1.1679 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6024 -0.1402 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6647 2.9904 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 1.5737 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6302 1.2734 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 -1.4355 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2088 -0.1040 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5547 -0.6388 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 -3.7920 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3091 -2.6404 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 1.4056 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 -2.4220 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8233 -2.4063 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 -3.8119 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6712 0.2974 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 -1.1739 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5616 3.1916 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7215 2.1893 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3621 1.7776 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 2.9624 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0356 0.1803 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3173 0.5875 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8246 -1.0570 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 2.1983 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 47 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
4.2 InChl
InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1
4.3 InChlKey
ZDFOBOYQVYMVCW-IRUSZSJRSA-N
4.4 Canonical SMILES
CC1CC(C2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)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
7. 相关靶点
8. 相关疾病
