3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-4.7346 -2.1646 -0.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 -1.1368 1.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5697 4.1744 0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 -1.2231 0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9356 0.9077 0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8877 -0.1602 -0.2267 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2182 0.6859 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2614 0.7539 -0.8333 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5616 -0.0932 0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0894 -1.4126 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0587 1.9754 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 2.0938 -0.0521 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6030 -1.3547 -0.8856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9238 2.8394 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3459 -2.2115 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -0.6371 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 0.0413 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7996 -0.4591 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 0.8012 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4527 3.0340 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -0.3108 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4955 -1.0030 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -2.3021 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7845 -0.3010 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -2.5373 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3164 1.0265 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 1.0135 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 -2.0888 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1457 -1.1005 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 1.7371 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 2.5768 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 1.9156 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7163 -1.0453 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 3.2194 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8332 3.7138 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 -3.0570 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 -2.6658 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1792 0.0485 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 -0.6641 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.6711 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 0.6572 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 -0.8654 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 0.4093 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0834 -1.1828 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 1.2129 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7194 0.2629 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8998 1.6448 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 3.3408 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 2.5813 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 -1.0768 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 0.5521 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5231 -1.7420 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7353 -0.4716 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 4.8055 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0321 -3.0897 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 -3.1124 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 -3.0281 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 18 1 0 0 0 0
2 53 1 0 0 0 0
3 20 1 0 0 0 0
3 54 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 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 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 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 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C20H32O5/c1-19-9-7-17(23)20(2,12-22)16(19)6-4-14(11-21)15(19)5-3-13-8-10-25-18(13)24/h8,14-17,21-23H,3-7,9-12H2,1-2H3/t14-,15-,16+,17-,19+,20+/m1/s1
4.3 InChlKey
LMOGEODVJJLYGW-UQZPWQSVSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC(C2CCC3=CCOC3=O)CO)(C)CO)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@@H]([C@H]2CCC3=CCOC3=O)CO)(C)CO)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
