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
3.5654 -1.1305 -1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 -3.4542 -0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 -0.2301 0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 0.4306 -0.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1488 0.2635 0.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0404 1.5315 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 -0.7380 0.6538 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1489 1.8341 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4644 2.6673 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 2.4370 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 0.3090 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 -1.0358 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6050 -2.1081 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 -0.8505 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4801 1.2384 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 2.0562 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -2.2531 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 0.5045 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 -3.2867 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 0.4020 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 1.1183 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6459 -0.4025 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 0.6970 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2302 0.0360 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 -0.4974 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 1.9451 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 2.5315 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 3.6270 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0874 2.8068 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 3.3966 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 1.7842 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 0.9580 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4532 -0.7079 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 0.5809 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0925 -1.5514 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 -1.2680 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0099 0.5474 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 2.1586 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 0.8042 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 2.8237 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 1.2634 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 2.5318 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9370 1.2074 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2382 0.8854 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 -3.6082 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 -3.0165 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4990 -4.1477 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 -4.1791 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9767 1.8489 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6141 -1.1169 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5811 0.9463 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 17 1 0 0 0 0
2 48 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 20 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 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aR,8aS)-4-[2-(furan-3-yl)ethyl]-2-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
4.2 InChl
InChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h8,11-12,15,18,21H,5-7,9-10H2,1-4H3/t15-,18-,20+/m0/s1
4.3 InChlKey
PWDNWMSVYWFLTF-ZAAXVRCTSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2C(CCCC2(C1CCC3=COC=C3)C)(C)C)O
4.5 lsomeric SMILES
CC1=C(C(=O)[C@@H]2[C@@]([C@H]1CCC3=COC=C3)(CCCC2(C)C)C)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
