3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-2.0568 1.9344 0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 -0.1359 0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1369 0.5056 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9616 -0.8968 -0.5576 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3675 -1.4885 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 -0.2564 0.7402 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2359 0.4159 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 0.6177 0.4617 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5772 1.6183 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 0.8212 -0.1112 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2817 -1.6227 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 -0.4939 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8818 1.3799 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1531 -2.6246 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 -2.1178 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 1.9690 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1283 0.3746 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8856 -0.7709 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 -0.5782 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0477 1.3940 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -0.2049 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 0.3665 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 1.7156 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6290 2.5822 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -2.4009 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 -2.0802 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 -0.7935 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4580 -0.1797 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 2.3301 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 0.6981 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 -2.9776 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3487 -3.4864 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 -2.3154 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 -3.0136 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 -2.4258 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 -1.4513 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 2.2631 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8055 2.7490 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3520 1.9347 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0922 -0.3660 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 1.2372 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6134 1.6028 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 -1.0482 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 42 1 0 0 0 0
2 17 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 19 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 16 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol
4.2 InChl
InChI=1S/C15H26O2/c1-10-4-5-11-13(2,3)12-8-14(10,11)6-7-15(12,17)9-16/h10-12,16-17H,4-9H2,1-3H3
4.3 InChlKey
QKTKMDSUFFRLDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2C13CCC(C(C3)C2(C)C)(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
