3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-3.2417 3.0876 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4386 -1.8657 -1.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2415 -0.9215 2.4305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -0.8427 0.1267 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9305 0.5070 0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3053 0.7622 -0.6255 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2181 -0.5154 -0.7917 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7264 -2.0179 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 -1.0389 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4377 -0.6077 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3798 -1.7981 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7079 0.0140 1.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9073 1.7088 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7488 -0.8270 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1320 1.9531 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 1.4101 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9714 -0.2161 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 0.6787 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 1.1859 -2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5944 1.9108 -0.4678 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3498 -1.8072 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 -0.7977 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 0.0378 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 0.4214 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -0.3779 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 -2.2242 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 -2.9337 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 -2.0475 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -0.8952 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -1.7626 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 -2.6882 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 -0.1570 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 2.5914 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 1.9895 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 -0.2523 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9886 -1.8465 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 2.9120 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 1.9792 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8844 2.1786 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 1.4907 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 0.9351 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1687 0.4991 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 0.3790 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 2.0551 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 1.4697 -2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 1.9292 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 -1.7071 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9305 -2.7549 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4913 0.0471 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 -1.7120 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9684 0.4627 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 -0.1737 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1715 3.0447 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0032 -2.6252 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 -1.0436 3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 53 1 0 0 0 0
2 21 1 0 0 0 0
2 54 1 0 0 0 0
3 22 1 0 0 0 0
3 55 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 23 2 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,7S,9S,10R,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol
4.2 InChl
InChI=1S/C20H32O3/c1-13-7-19-6-5-17-18(2,16(19)4-3-14(13)8-19)9-15(23)10-20(17,11-21)12-22/h14-17,21-23H,1,3-12H2,2H3/t14-,15-,16-,17+,18-,19-/m0/s1
4.3 InChlKey
MLSYHUFQDGSRNM-KZYORJDKSA-N
4.4 Canonical SMILES
C[C@@]12C[C@@H](CC([C@@H]1CC[C@@]34[C@H]2CC[C@@H](C3)C(=C)C4)(CO)CO)O
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
