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
3.3762 -0.2285 0.7393 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2292 0.6456 -1.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 -1.4858 0.2208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0829 -0.7377 -1.0844 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9934 0.4999 -0.9357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6684 0.6802 0.9922 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3486 -0.1741 -0.6328 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1233 -0.7012 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 1.4033 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 -1.4070 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -0.3738 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8541 0.4809 0.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0223 -2.9383 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4355 0.6975 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 1.5288 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7211 -0.1040 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7080 1.9198 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 0.2944 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 -1.3232 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 1.0688 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 -0.5545 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 -1.2770 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 -0.5656 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 2.3154 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2314 1.7531 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3954 -1.3563 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4405 -2.2973 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9816 -1.2960 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 0.1954 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 1.4742 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1152 -3.0048 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 -3.4510 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 -3.4900 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1375 1.0486 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7720 1.0163 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 2.4842 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 1.7518 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0816 -0.5293 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 -0.9236 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5141 0.5384 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0019 1.6238 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8316 2.5698 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 2.5227 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 18 3 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 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
4. 国际命名与标识
4.1 IUPAC Name
[(9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate
4.2 InChl
InChI=1S/C16H25NS/c1-10(2)11-6-15(3)8-16(4)7-12(11)13(15)5-14(16)18-9-17/h10-14H,5-8H2,1-4H3/t11?,12?,13?,14-,15?,16?/m0/s1
4.3 InChlKey
DFUFZLNZZBSSFX-KZQMEXGGSA-N
4.4 Canonical SMILES
CC(C)C1CC2(CC3(CC1C2C[C@@H]3SC#N)C)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
