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
4.1304 1.0553 1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3038 -1.4299 0.9818 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1259 0.2771 1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2196 -0.6220 -0.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3754 0.6237 0.4484 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1151 0.6959 -0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9156 0.6368 -1.0733 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8541 -0.4148 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 -0.7042 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4971 -0.7426 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 -1.9218 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6106 0.0459 0.1724 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1930 1.9384 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 -1.8287 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 1.9778 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3378 -0.8014 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 1.7375 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 1.1430 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 1.7563 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7764 -0.8743 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0363 0.3899 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7643 -0.8448 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8828 -2.0930 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 0.4915 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 0.7552 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 -0.0864 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 -1.3380 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 -0.8727 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3135 -0.3751 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -1.8002 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 -2.2087 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 -2.7440 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7439 2.0716 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 2.8222 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 -1.6864 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 -2.8006 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7110 2.2882 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9556 2.7572 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 2.7501 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 1.5244 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 2.0036 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 0.3535 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 1.4774 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 2.1372 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9035 2.4324 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 -0.3190 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4632 -1.6937 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2373 -1.6279 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8379 -1.0559 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 0.1023 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6092 -2.1378 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9775 -2.1408 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 -2.9990 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3546 0.6475 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7761 -0.7251 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 54 1 0 0 0 0
2 20 1 0 0 0 0
2 55 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 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 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 19 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 21 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
20 47 1 0 0 0 0
22 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
23 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-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
4.2 InChl
InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19+,20-/m1/s1
4.3 InChlKey
MPDUJZZNNBJFAB-XYYNDNLRSA-N
4.4 Canonical SMILES
CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(C4)(CO)O)C
4.5 lsomeric SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(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
