3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
-8.5639 -2.0308 0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3078 0.8998 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 -2.9650 -1.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0087 1.1559 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3480 0.3831 -0.5101 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2453 0.2458 0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9198 -1.1017 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4885 -1.1600 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 2.5648 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 0.7657 -1.6443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1350 0.7760 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 1.2501 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 3.1431 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1181 2.1888 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5675 -0.0965 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 2.2606 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2751 0.0990 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4090 -0.0705 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6238 -0.9970 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 0.6450 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5084 -1.1072 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 -0.0327 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0687 0.5850 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7481 -1.6872 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1549 0.2263 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -1.3977 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0167 0.4421 -0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7190 -1.5888 -0.9485 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1040 -1.0144 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -2.3816 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 0.5434 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 0.2734 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -1.7181 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 -1.5042 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3948 -1.9253 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -1.4177 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 3.2875 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 2.5281 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 0.5806 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 1.9859 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 0.2950 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 1.5528 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 3.3996 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 4.0839 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6874 2.1439 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 2.6691 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1923 0.2309 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2943 -1.1352 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 2.8676 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 2.4718 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 2.6062 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1830 -0.8801 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8022 -0.3978 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7374 0.9540 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2459 -0.6666 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 -2.0047 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6808 1.6463 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5112 0.1053 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9844 1.6475 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9677 -1.0112 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4276 -1.8926 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2851 -2.6454 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8692 0.0954 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4140 0.9689 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7251 0.6343 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6699 1.0736 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3159 -1.0769 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7531 -1.0975 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6053 -1.6220 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1390 -2.0994 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 -3.3949 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 -2.2312 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8958 0.7999 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0456 -3.2494 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 70 1 0 0 0 0
2 27 1 0 0 0 0
2 73 1 0 0 0 0
3 28 1 0 0 0 0
3 74 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 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 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 22 2 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 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 30 2 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25-,27-/m1/s1
4.3 InChlKey
GMRQFYUYWCNGIN-PEJFXWBPSA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)(C)O)[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
