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
2.1188 0.7580 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 -0.4155 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 2.4412 0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5193 2.4976 -1.3364 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -0.5359 -2.4488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4987 -1.5405 -0.4824 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2954 -1.4529 0.5032 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9537 -0.1630 -1.0184 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1338 -2.8658 0.9964 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8902 -0.6705 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -2.3137 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2514 -0.2814 -1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4051 -0.9211 -1.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9432 -2.0211 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 -0.5137 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 -3.6763 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 -3.4037 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 -3.6743 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 0.2847 0.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2080 0.1155 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 0.4769 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4553 1.1393 0.7981 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8669 2.0691 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9482 0.3044 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1122 2.9321 0.9826 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8714 -0.2091 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6122 4.3311 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 3.0200 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9169 4.2886 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 -2.1275 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 -0.9034 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 0.1914 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -2.7439 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 0.3359 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2553 -1.1504 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 0.7007 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 -0.9044 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 -1.3655 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 -2.6042 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3765 -1.4915 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 -0.0152 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 -4.5216 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -4.0273 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4105 -3.7992 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 -3.2089 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 -4.6770 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 1.2599 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 0.5606 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5519 0.9241 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0962 -0.3437 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8700 1.0963 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5573 -0.4906 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2535 1.2591 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6486 0.8906 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4753 -0.5788 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 2.4508 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 4.8555 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 4.9255 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9276 2.8402 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 3.4839 1.1851 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4646 2.0226 2.0683 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9497 3.6100 2.6883 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2743 5.3069 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 3.8004 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6928 3.7563 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 59 1 0 0 0 0
4 23 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 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 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
M ISO 3 60 2 61 2 62 2
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(trideuteriomethyl)butanoate
4.2 InChl
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15+,16-,18+,19+,20-,21-,23-/m0/s1/i3D3
4.3 InChlKey
PCZOHLXUXFIOCF-VWOIVJJTSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
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)C
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
