3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
-6.5185 0.4660 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4036 3.3076 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -1.5274 -0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6745 -0.7626 -0.2103 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4332 -0.5212 0.5005 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2785 0.7082 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 0.8197 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 -2.8639 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 -1.2574 -1.1411 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9806 -1.0235 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -1.7682 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0996 -3.4067 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -2.3726 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 -0.1995 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4089 -2.5290 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0675 -0.3722 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 0.2914 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5865 1.3896 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 -0.8880 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3484 1.8798 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 -0.2359 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8904 -0.7872 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 1.0670 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3576 2.4540 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4081 2.9287 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8486 0.2441 0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3550 2.1071 -0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7897 1.5750 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 1.2773 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0425 -0.8015 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7961 -0.4460 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 1.0045 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 1.4055 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 1.6613 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 0.9881 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 -2.7338 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 -3.6321 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3765 -1.4973 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 -0.8828 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 -2.0474 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4387 -2.5851 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 -3.7583 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 -4.2856 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8022 -2.2230 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 -2.8412 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6388 -0.6311 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 0.6541 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 -2.7342 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 -3.4052 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 -2.4645 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 0.6134 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0412 -0.5500 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7971 0.6634 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0942 2.2452 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3207 1.0145 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5843 -1.8369 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8562 1.0227 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2755 -1.1033 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8663 -1.6789 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 3.2377 1.4798 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8899 2.8923 2.7766 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7004 1.6787 2.3300 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9551 3.8205 0.1240 H 1 0 0 0 0 0 0 0 0 0 0 0
8.9539 3.2369 1.4682 H 1 0 0 0 0 0 0 0 0 0 0 0
9.1355 2.5261 -0.1423 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8737 -0.1421 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 2.3774 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4060 2.3231 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2216 1.4580 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 2.2435 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0265 0.4926 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5781 -0.3895 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9722 3.9380 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 72 1 0 0 0 0
2 27 1 0 0 0 0
2 73 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 2 0 0 0 0
19 56 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 29 2 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
M ISO 6 60 2 61 2 62 2 63 2 64 2 65 2
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1/i1D3,2D3
4.3 InChlKey
OFHCOWSQAMBJIW-VLUFQIGVSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)C([2H])([2H])[2H]
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
