3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
5.3633 0.3019 -1.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8475 -0.6173 -1.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 0.8316 0.0524 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6340 -0.4955 -0.3549 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8637 -0.6555 0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6373 0.6720 -0.1758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9484 0.7427 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 -0.2246 1.2589 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6642 0.9897 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4671 2.0584 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8095 0.4187 0.0519 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5495 -1.7309 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9327 1.8939 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 -1.6305 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1928 0.6589 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 -1.8012 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 -1.0223 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 -1.9205 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7838 -0.4613 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 -0.6158 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 1.8697 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 0.7378 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 -0.4294 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 0.7877 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 0.3945 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 1.7184 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 -0.2408 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 2.0470 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 0.4924 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 2.2737 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9356 2.9463 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 1.2855 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1256 -1.8730 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 -2.6574 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 1.8221 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 2.8154 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 -1.9620 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -2.3419 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 -2.7699 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4025 -1.6372 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7232 -0.1680 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -1.4461 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 -1.7938 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 -2.2663 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4654 -2.6680 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2980 -1.3300 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5830 -0.8122 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 2.8243 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 1.8879 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9124 1.8307 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 1.5860 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7545 0.8660 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -0.1687 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9898 -0.2782 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 54 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 19 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
4.2 InChl
InChI=1S/C20H32O2/c1-18(2)15-6-9-20-10-13(14(11-20)12-21)4-5-16(20)19(15,3)8-7-17(18)22/h13-16,21H,4-12H2,1-3H3/t13-,14-,15-,16+,19-,20+/m1/s1
4.3 InChlKey
LHTFWLIJEYMGTO-ILRNBGBRSA-N
4.4 Canonical SMILES
CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(C4)CO)C
4.5 lsomeric SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)CO)(C)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
