3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
2.8710 1.2514 -0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 -0.6436 0.3094 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0173 0.0822 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7453 0.6636 -0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2276 -1.5258 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 1.4106 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6588 -0.9057 -0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6803 0.6368 -0.5733 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9994 -0.5451 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 0.8029 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 -1.2274 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4610 -0.6667 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7426 0.6651 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 -2.5433 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 -1.5953 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4471 2.4337 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5135 1.5001 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 -1.3980 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 0.7464 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 -1.0571 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -1.2809 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6579 0.2193 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 0.1110 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 1.2468 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 1.6090 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7422 -0.6772 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 -0.9685 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 -2.2977 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8383 2.1904 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
4.2 InChl
InChI=1S/C10H18O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7-,8-,9+/m0/s1
4.3 InChlKey
WHXOMZVLSNHION-XSPKLOCKSA-N
4.4 Canonical SMILES
C[C@H]1C[C@H]2[C@@H](C2(C)C)C[C@H]1O
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
