3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
7.8956 -0.3948 -1.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 -2.6216 -0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 1.4322 -0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4479 1.1503 0.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1129 1.3248 1.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0420 0.0031 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 0.0330 1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0875 2.8508 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7030 0.8383 -0.0548 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2791 1.5713 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 0.3815 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 3.1843 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 2.9225 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 0.5465 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 1.9905 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 0.7161 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2086 0.2876 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1619 -0.9126 -0.8062 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6265 0.9976 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 -2.2299 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5361 -1.0540 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6544 0.1413 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4424 -3.3759 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5780 -2.6975 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0134 0.4512 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5350 -1.1656 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5538 -0.6968 -1.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1178 -2.3287 0.1435 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5215 -2.0185 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 -1.3270 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 2.0302 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2982 2.1342 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 -0.9783 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 0.1504 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -0.8564 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 0.0254 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7480 2.9993 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 3.5931 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5310 -0.0623 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6390 0.5499 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -0.6413 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 0.4054 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3644 4.2388 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 2.6025 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 3.1167 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 3.6878 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 -0.2902 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 1.4147 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 1.9221 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 1.9602 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9420 2.9663 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 -0.2446 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5531 1.1871 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9783 0.1077 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4609 -0.6637 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 1.9348 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 -2.0423 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8020 -0.1280 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3268 -1.2577 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5387 -1.8546 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8001 -3.0567 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3881 -3.7341 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9555 -4.2257 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1674 -3.5964 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5775 -2.9525 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6775 -1.9436 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7093 0.6605 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9998 1.3678 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9754 -0.7825 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1648 -3.2324 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8635 -2.8227 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 -1.9789 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9378 -2.3117 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 -0.4986 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4244 -0.3276 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 -1.8201 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 75 1 0 0 0 0
2 28 1 0 0 0 0
2 76 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 31 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 19 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 55 1 0 0 0 0
19 22 2 0 0 0 0
19 56 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
25 68 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 69 1 0 0 0 0
28 29 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-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/C28H46O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h11-12,18-20,24-27,29-30H,5,7-10,13-17H2,1-4,6H3/b22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
4.3 InChlKey
NEETXMRNUNEBRH-GOTXBORWSA-N
4.4 Canonical SMILES
CC(C)C(C)CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CC[C@H](C)C(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
