3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
1.1131 -2.7794 -0.9683 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 -1.3606 1.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 0.9891 -0.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8398 0.8170 0.2075 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5118 -0.5198 -0.2334 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4012 -0.3327 0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9766 -0.2754 0.1530 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6297 -0.2498 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 2.0535 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 2.2023 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -1.5074 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6993 0.3921 -0.3698 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6254 -1.6883 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 1.8126 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 1.0198 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 -1.0230 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7932 2.2772 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 1.2662 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 -0.5158 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4988 -1.4621 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6803 -0.3926 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -0.7231 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 0.7838 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 -0.5354 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 0.3925 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 -1.1770 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 2.8874 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5768 2.4110 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 3.1414 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 2.1571 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1269 -1.3997 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -2.4462 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 0.3690 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 2.5354 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 2.0474 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 0.9605 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5293 1.1340 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -1.6647 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1583 3.1469 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 2.4361 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0793 0.5423 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 2.2582 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 1.2597 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 -1.4303 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2469 -2.4299 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 -0.3439 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4176 0.4130 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 -1.3413 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5927 -1.1668 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4722 -1.3930 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0649 0.2290 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2255 -2.1016 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 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
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-one
4.2 InChl
InChI=1S/C20H30O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h10,14-16,21H,4-9,11-12H2,1-3H3/t14-,15+,16-,18-,19+,20+/m1/s1
4.3 InChlKey
CTULHRFLFQFJDU-ZZLHTRIOSA-N
4.4 Canonical SMILES
CC1=C[C@]23C[C@H]1CC[C@H]2[C@@]4(CCC[C@]([C@H]4CC3=O)(C)CO)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
