3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
7.5487 0.2756 1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1993 -0.1181 -0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6739 1.7934 -1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 -1.5396 -0.2958 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4694 -0.9595 -0.0921 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2935 -0.7608 0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2256 0.5467 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 0.6821 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -3.0481 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 -1.2208 -1.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1614 -1.1421 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5167 -1.2477 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5405 -3.4928 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 -2.6267 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 -0.2411 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -2.6614 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 -0.3231 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1701 2.0896 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6265 0.6949 0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1862 -0.2880 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8458 3.0471 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0734 3.2604 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 -0.6967 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5945 0.1583 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0279 -0.3106 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4129 1.5929 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8314 0.2341 -0.5141 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2378 2.1997 -0.6747 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7034 1.7587 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 2.3436 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 -1.3669 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 -1.0621 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3552 1.1546 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 0.9414 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 1.2740 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 1.1941 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 -3.2893 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 -3.6516 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -1.0850 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7174 -0.2203 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5651 -1.3944 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 -1.9176 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 -4.5369 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 -3.4742 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0524 -2.8543 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -2.9824 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 0.7836 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3323 -0.4718 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2049 -2.9716 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 -2.7839 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 -3.3636 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8522 -0.1989 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9161 -1.3264 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5656 2.1377 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1752 0.6682 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 0.7398 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 2.7278 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0104 3.7210 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0362 3.0773 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0633 4.0801 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8300 -1.7346 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3109 0.8787 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 -1.4060 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4958 0.0089 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4857 -0.2331 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1930 3.2947 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1966 2.2208 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2491 2.1069 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 3.4104 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 1.9467 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6947 0.2356 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2066 2.1958 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 62 1 0 0 0 0
2 27 1 0 0 0 0
2 71 1 0 0 0 0
3 28 1 0 0 0 0
3 72 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 20 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 17 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 19 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 2 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 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 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-cyclopropyl-5-hydroxypentan-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/C27H42O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h7,10,17,20,22-26,28-30H,2,4-6,8-9,11-16H2,1,3H3/b19-7+,21-10-/t17-,22-,23-,24?,25?,26+,27-/m1/s1
4.3 InChlKey
NQHWMFGCRBTMOO-KJLYFKKZSA-N
4.4 Canonical SMILES
CC(CCC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCC(C1CC1)O)[C@H]2CCC\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=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
