3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-3.7218 -2.5210 -0.9841 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1099 0.5527 -0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 -0.8678 -0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 1.6821 1.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2443 1.2300 0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3761 -2.2540 1.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4359 1.0325 0.4024 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1168 -0.2710 -0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8851 -1.5425 0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5983 -0.4798 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 0.7237 -1.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7943 2.2206 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9708 1.2333 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2880 2.0488 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 -1.2418 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7250 0.0066 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 0.5385 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 1.0582 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 -2.2097 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2024 1.6726 -2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9017 -0.8147 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 0.3832 -0.0752 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0227 0.4108 1.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5246 0.1271 1.4498 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2366 -1.2023 -0.7187 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8701 -1.1497 0.6831 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9692 -0.3663 -1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 -0.0908 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 -0.6618 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 -1.3808 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 0.7682 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9783 3.1634 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 2.3265 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3401 1.4623 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2232 2.1012 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 2.8955 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7747 2.1333 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9261 -2.1066 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7964 -1.1212 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5094 -0.1630 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 0.1983 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8355 0.7741 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 2.0667 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 0.4055 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2923 -2.4238 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5504 -1.6272 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 -3.1833 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 -2.9175 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2099 1.4291 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 1.8921 -3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 2.5942 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 -1.6596 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 -0.8299 -2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 -1.0333 -2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 1.2167 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 -0.3417 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 0.0483 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 -2.2438 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9558 -1.2731 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 -0.4891 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9472 0.7039 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0150 -0.6773 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 1.6689 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1922 1.0257 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8327 -2.2449 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 48 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 63 1 0 0 0 0
5 24 1 0 0 0 0
5 64 1 0 0 0 0
6 26 1 0 0 0 0
6 65 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 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
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 42 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 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3/t12-,13+,14+,15-,16+,17+,18-,20+,21+/m0/s1
4.3 InChlKey
HUSBLOAZNQURFJ-YOYCCLINSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC(C)(C)C2CCC3(CCCC(C3C2)(C)O)C)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2CC[C@]3(CCC[C@@]([C@@H]3C2)(C)O)C)O)O)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
