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
2.1832 1.3394 -1.0015 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 1.6230 1.1979 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 0.1797 -0.6931 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7208 1.4186 -0.8077 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9260 0.1698 0.8343 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5623 -0.2923 0.5915 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6296 1.1210 -0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6359 -0.2929 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3368 -1.3632 -0.5053 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0135 -1.1156 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 2.4549 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 1.6619 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 1.8924 -2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1138 -0.7031 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 -2.7958 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 -3.0066 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2725 -3.7974 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 1.5062 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 0.3519 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4762 -0.4768 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 1.8448 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 -1.2892 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 0.3622 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 -1.2511 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -1.9318 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 -1.0666 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 2.9223 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 3.2693 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 1.9759 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 1.8719 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 1.1565 -2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 2.0540 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 2.8439 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3186 -0.6088 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0215 -0.4137 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 -1.7610 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 -3.0018 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -2.6616 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -2.4958 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 -4.0701 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0132 -3.6302 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7211 -3.7583 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4086 -4.8212 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 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 5 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 20 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 10 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 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 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 17 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
[(1S,2R,3R,6R,7S)-3,6-dimethyl-9-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl] thiocyanate
4.2 InChl
InChI=1S/C16H25NS/c1-10(2)11-7-13-15(3)5-6-16(13,4)14(18-9-17)12(11)8-15/h10-14H,5-8H2,1-4H3/t11?,12-,13-,14+,15+,16+/m0/s1
4.3 InChlKey
PAPMPNGRDPJGLL-OHHXCSOPSA-N
4.4 Canonical SMILES
CC(C)C1C[C@H]2[C@@]3(CC[C@]2([C@@H]([C@H]1C3)SC#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
