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
-5.6092 3.2109 -1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4960 0.5072 2.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4526 -1.0510 -0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7351 -0.1917 -0.5721 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5265 -0.0328 0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2117 1.2089 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7280 1.2499 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5986 -2.2916 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8142 -0.7074 -1.5132 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8351 -0.6188 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 -1.4825 -1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -2.9089 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7775 -1.8860 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0643 0.1970 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 -2.1282 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 -0.1001 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7539 0.4344 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 1.3984 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2773 -0.6922 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6771 1.5807 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4370 -0.1732 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4886 1.1120 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7356 -0.7793 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1876 0.2582 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7471 2.2553 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5057 2.1012 -0.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8022 0.1666 0.7138 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8804 1.4420 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9928 -2.0791 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 -0.1104 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 0.1818 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 1.3979 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 1.9901 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 2.1439 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 1.2772 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 -3.0897 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1043 -2.0189 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 -0.7463 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 -2.2829 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 -0.6562 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0946 -1.8593 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 -3.3919 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 -3.7048 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 -1.6011 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7179 -2.4191 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7964 -0.2276 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7867 1.1703 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 -2.8775 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1944 -2.3861 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3456 -2.2413 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 0.8012 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 -0.5332 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0285 0.8427 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5986 2.3736 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6561 1.0198 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 -1.5962 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5363 2.2398 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7690 0.8693 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 1.6581 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3759 -0.3893 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8379 0.4478 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7747 -0.2894 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9281 1.6021 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3077 2.5294 2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3168 3.1743 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1515 2.4788 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7901 -0.3089 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5658 2.1617 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2955 1.2154 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9733 -2.4979 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 -2.7570 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 3.8279 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4942 -0.3156 2.5856 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-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
4.3 InChlKey
OFHCOWSQAMBJIW-AOSUDXALSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)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
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
