3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
5.5868 0.3041 -0.0375 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 2.3386 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0443 0.0574 -0.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 -1.8380 0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0848 -3.0489 2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 -0.4550 -0.5704 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0758 0.0252 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2512 -1.8330 -1.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7893 1.3830 1.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5590 -0.4717 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4033 0.0393 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0243 1.9031 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 -0.8370 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2640 2.0425 0.8817 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9099 -0.8296 -0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3646 0.9473 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6506 -1.8465 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 -0.9835 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -1.1568 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -3.0324 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 -1.1809 -0.3939 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2463 1.9985 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3291 3.4097 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 -1.3591 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 -2.1780 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6127 0.1626 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7582 -0.9962 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3158 2.1256 -2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3204 3.1070 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6634 2.2027 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8468 0.2659 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 -0.7128 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 -1.9772 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9840 1.2710 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3307 0.5233 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 -1.1469 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2590 1.2018 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7980 2.8671 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 -1.8367 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 -0.1287 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1455 1.9701 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 0.1479 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2958 0.9139 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 -2.5974 -2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5814 -1.0505 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 -2.1578 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 -0.4471 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -3.9609 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -3.1694 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -2.9333 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 -1.9983 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5352 3.5554 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2839 3.5305 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2592 4.2174 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 2.2414 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0925 -1.9254 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1245 -0.4146 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6293 -0.8666 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 0.7182 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 0.6046 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4429 -1.9973 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7789 -0.8422 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7671 -0.9660 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0042 1.3966 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 1.9843 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6723 3.1211 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 3.0847 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 3.0184 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 4.0992 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3726 1.4458 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0633 3.1774 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6751 2.1925 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 9 1 0 0 0 0
2 55 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 25 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 31 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 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
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
4.2 InChl
InChI=1S/C25H42O4Si/c1-16-12-18-9-8-17(2)21(24(18)22(26)13-16)11-10-19-14-20(15-23(27)28-19)29-30(6,7)25(3,4)5/h8-9,12,16-17,19-22,24,26H,10-11,13-15H2,1-7H3/t16-,17-,19+,20+,21-,22-,24-/m0/s1
4.3 InChlKey
MJLUKJALEPACMG-RVTXAWHXSA-N
4.4 Canonical SMILES
CC1CC(C2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O[Si](C)(C)C(C)(C)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O[Si](C)(C)C(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
