3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
1.9268 -3.0293 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 1.4876 -0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4280 -2.0500 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8439 3.1959 -1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 0.3236 -0.4144 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2694 -0.0184 0.6432 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1860 1.6578 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 1.2369 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 2.8169 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2572 -0.9136 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 -1.2458 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 2.5101 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8119 -0.4299 2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 -2.0542 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 -2.1488 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2441 1.6035 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9522 2.0138 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 -1.3992 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -3.3355 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0098 -0.8088 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 -0.9069 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 -2.2988 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 0.2195 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5531 0.3412 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 0.2816 -0.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9639 0.2802 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5997 1.3560 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5582 -0.8228 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6173 2.1374 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 0.4942 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8409 1.4258 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6119 1.1028 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7369 3.7274 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 3.0582 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0583 -0.7047 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7557 -1.2412 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 2.4375 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 3.3506 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 0.3613 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 -0.6840 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4579 -1.3122 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 -1.9315 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 -3.0002 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8129 1.5883 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8851 2.4936 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9020 0.7353 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3876 3.0184 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2878 2.0000 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7767 1.3206 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -0.9552 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8568 -2.4614 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 -4.2645 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 -3.3100 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -3.3855 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0182 -1.3168 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 0.2346 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 -2.3039 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3495 -2.8226 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 1.1753 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 1.2963 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -0.4392 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -0.5658 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 -3.9258 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6337 1.6252 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0583 -0.9127 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6235 -0.6473 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8189 -2.7419 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 63 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 28 1 0 0 0 0
3 67 1 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(Z)-5-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one
4.2 InChl
InChI=1S/C25H38O4/c1-17-6-11-22-24(2,3)12-5-13-25(22,4)20(17)9-7-18(15-26)8-10-21-19(16-27)14-23(28)29-21/h8,14,21-22,26-27H,5-7,9-13,15-16H2,1-4H3/b18-8-/t21-,22?,25-/m1/s1
4.3 InChlKey
QJXKKRHELODLFT-YVTJURPESA-N
4.4 Canonical SMILES
CC1=C([C@]2(CCCC(C2CC1)(C)C)C)CC/C(=C/C[C@@H]3C(=CC(=O)O3)CO)/CO
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
