3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-0.3091 -3.5336 -0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 2.5603 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 0.0389 0.6418 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5312 -1.2614 0.5707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6138 -0.7890 -0.3506 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5640 0.1125 0.4787 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6092 1.0369 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8286 1.3373 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 0.4926 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1647 0.0134 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 0.5615 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 -0.1829 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 -2.4928 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2809 1.3970 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 1.3547 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4684 -0.6455 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1370 -1.5426 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1165 -1.6439 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -0.4932 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5537 0.6154 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1559 1.9829 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 2.1442 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 1.7413 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1754 0.2200 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 1.2185 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -0.6814 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3289 0.7673 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 -0.7981 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7126 -2.3059 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0342 -2.8297 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 0.9202 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9736 1.6853 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0120 0.7939 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 1.5905 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 2.3122 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 -1.4357 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 -0.3620 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 -1.0640 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7830 -4.3088 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 3.1431 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 39 1 0 0 0 0
2 14 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 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 2 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 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
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4R,5R,8S)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl]methanol
4.2 InChl
InChI=1S/C14H24O2/c1-9(2)11-4-5-14(3)10(7-15)6-12(11)13(14)8-16/h6,9,11-13,15-16H,4-5,7-8H2,1-3H3/t11-,12+,13+,14+/m1/s1
4.3 InChlKey
WCRQEYCIOPEQST-RFGFWPKPSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C(C1C=C2CO)CO)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@]2([C@H]([C@H]1C=C2CO)CO)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
