3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
2.2059 -1.0740 -0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5196 0.7464 0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5787 0.9527 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3111 -2.0264 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5335 -2.6646 1.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9414 1.1635 2.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4621 1.2606 -0.6344 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6942 1.3108 0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0464 -0.0548 0.9585 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1579 2.6631 -1.2404 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7788 0.6568 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 1.9255 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3459 0.0532 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 0.5257 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 0.4706 0.8700 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4138 3.3149 -1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 1.5363 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 2.9596 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 3.6312 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1502 -0.0969 -0.3022 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2851 -0.2649 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5282 -0.7421 -0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9127 -2.3455 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8991 0.2361 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7485 0.7134 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 -3.3218 -0.7536 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8769 -4.0859 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2646 -4.2833 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 -3.1602 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7307 0.6021 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 1.9914 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -0.3149 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4856 2.5249 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 1.2482 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 -0.3467 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 0.7729 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5936 -0.9027 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 1.5072 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 -0.0851 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 -0.3964 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 4.1122 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 1.9862 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4984 3.4693 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 -1.0719 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 3.2847 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6758 4.6143 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 3.7819 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5036 0.6894 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 -0.9885 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 -0.8422 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 0.2405 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6362 -0.2208 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3459 1.1329 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -2.7640 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5306 -4.6825 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 -4.7871 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1438 -2.3072 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 -4.8818 0.5360 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1729 -3.7344 -0.0606 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5152 -4.9693 -1.1486 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5922 -2.5290 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 -3.7487 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -2.5132 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 51 1 0 0 0 0
4 22 1 0 0 0 0
4 57 1 0 0 0 0
5 23 2 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 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 44 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
M ISO 3 58 2 59 2 60 2
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate
4.2 InChl
InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1/i2D3
4.3 InChlKey
OQARDMYXSOFTLN-BGFMQMSKSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])[C@@H](CC)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)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
