3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
4.3196 0.4549 1.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 -1.8306 1.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 -3.6699 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4176 -0.4461 1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 1.1790 1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7585 -1.0607 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7566 0.6050 -0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8026 -0.2111 0.3968 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3561 -0.0954 -0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0860 0.7047 -0.7464 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6575 2.0681 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 -1.6778 0.6537 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3771 -1.5807 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2453 0.2711 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 2.1708 -0.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7216 -2.2854 -0.4914 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4702 2.8527 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2436 0.6371 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 -0.0172 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 0.7672 -2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 2.2871 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 0.7093 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 0.0347 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 -0.9188 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3154 0.3472 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5489 -1.2953 0.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2198 -0.1556 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 2.0755 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 2.6139 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4566 -2.2363 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1180 -1.6716 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 -2.1320 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5587 1.1550 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0323 -0.4601 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 2.7810 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3209 -2.2288 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 3.0052 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4755 3.8592 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 -0.2861 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 0.7768 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 1.4632 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 -1.0424 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 -0.1169 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 1.0237 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 -0.1924 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 1.5347 -2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 3.3155 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 2.0459 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4034 1.6371 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 -2.7777 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 1.7565 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 0.7071 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9893 -4.0182 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 -1.3684 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4919 -2.3441 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4387 -1.6248 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 50 1 0 0 0 0
3 16 1 0 0 0 0
3 53 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 25 2 0 0 0 0
6 26 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 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 22 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 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-[2-[(1S,2S,4aR,5S,6S,7S,8aR)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-16,21-23H,4-7,9-10H2,1-3H3/t11-,13-,14+,15+,16-,18-,19+,20-/m0/s1
4.3 InChlKey
IJOCZMKYIFYFQK-RLZPXDRPSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=C[C@@H](OC3=O)O)C[C@@H]([C@@H]([C@@]24CO4)O)O)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
