3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
-0.4853 3.2167 1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 1.7451 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 2.8500 -0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3086 0.4834 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 -0.6287 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 -0.4063 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 4.1004 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 2.3560 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 -1.7621 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5889 -0.3718 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1511 -1.4899 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9587 2.1606 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 1.5365 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 -2.1582 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -3.0461 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 -2.5764 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -2.3772 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 0.0883 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0459 -0.8967 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -2.7032 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 -0.1205 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5081 2.1552 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5168 1.4664 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 0.7257 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2748 0.1401 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 0.5573 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7837 4.4951 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8113 3.8963 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0798 4.9039 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 2.0812 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 -2.4867 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 0.3751 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6408 -1.3386 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6141 -0.1007 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 -1.2732 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 -1.5419 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -2.4838 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 2.4000 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3491 1.6111 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 2.1064 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 3.5065 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 -2.1726 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 -4.1274 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6755 -2.9224 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8631 -2.8263 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 -2.6216 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 -0.6113 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 -3.6984 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 -2.5724 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0076 -1.9561 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6482 0.4485 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 -1.1619 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9470 0.2222 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 41 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 2 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2E,5E,9E,11E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-2,5,9,11-tetraen-1-ol
4.2 InChl
InChI=1S/C20H32O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h7-8,11-12,14,16,21H,6,9-10,13,15H2,1-5H3/b14-7+,17-8+,18-11+,19-12+/t20-/m0/s1
4.3 InChlKey
IKAYUPWGOGMMCW-JBAGGVHNSA-N
4.4 Canonical SMILES
C/C/1=C\C=C(/CC[C@@](/C=C/C/C(=C/CC1)/C)(C)O)\C(C)C
4.5 lsomeric SMILES
-
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
