3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
1.7582 2.7218 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 0.2557 0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 1.2337 -0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8970 0.4247 0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4266 0.6002 -0.6938 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8514 -0.2526 0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0475 -1.5117 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4941 1.6866 -0.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5622 -2.3559 -1.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0344 -0.3652 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 -0.6619 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -1.4785 -2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 1.1562 0.8195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8395 0.4847 1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 -1.0394 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 1.4025 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3346 -2.4225 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2594 2.3827 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 -3.3891 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1259 -0.2706 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4971 0.1651 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4437 -0.1683 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 1.0740 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 -0.1758 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7061 0.5040 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 0.4350 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 -2.9600 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9438 -0.8313 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 0.1955 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 -1.4405 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 -1.0833 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2485 -1.0582 -2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6216 -2.1013 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0922 2.0139 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 1.2092 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 0.1088 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0869 -1.9194 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4566 -0.4763 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6422 2.2440 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 0.8276 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4192 1.8236 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 -1.8663 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1114 -3.1650 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 -2.9847 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 3.1629 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 1.6890 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5940 2.9023 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9517 -3.9455 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 -2.9398 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 -4.1393 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6066 0.6498 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 -0.8593 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 2.3196 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 -0.9972 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8155 0.6537 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 -0.5500 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 2.0529 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4046 0.6512 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 -0.8202 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 53 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
10 12 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 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[(1S,2R,4aS,5R,6R,8aR)-5-hydroxy-6-methoxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C21H34O4/c1-14-8-11-20(3)16(6-7-17(24-5)21(20,4)23)19(14,2)10-9-15-12-18(22)25-13-15/h12,14,16-17,23H,6-11,13H2,1-5H3/t14-,16-,17-,19+,20+,21+/m1/s1
4.3 InChlKey
DFQPKSJLPVMDKO-PUJOTZPESA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CC[C@H]([C@]2(C)O)OC)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
