3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
2.6278 1.0533 1.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 -1.1067 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 -2.8973 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 1.3374 -0.5693 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5657 0.4085 0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9069 -0.2228 0.9722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4633 1.4750 -0.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7769 -0.2732 0.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0288 2.5662 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 -0.8875 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 0.3220 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8459 0.8700 0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4701 2.1505 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 0.8499 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9266 -0.9888 2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 0.3688 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5894 -0.9010 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2814 1.4517 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 -2.4081 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -3.1676 -1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 1.0585 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8828 2.4683 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9601 -0.8653 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2057 3.3255 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 3.0481 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 -1.5300 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5133 -1.4999 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3216 0.4263 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 0.2372 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 1.2155 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 3.0050 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7980 2.0344 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0613 -0.1517 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1486 1.5363 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 0.8051 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 -0.4123 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 -1.1599 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -1.9559 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 0.1214 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9909 -1.7637 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 -0.7600 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 -1.1775 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2860 1.0609 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1436 2.3060 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 1.8152 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -3.1617 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1163 -2.7216 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 -4.2043 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 16 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
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 18 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
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3R,4S,7R,8S)-1,7-dimethyl-4-propan-2-yl-11-oxatricyclo[6.2.1.02,7]undecan-3-yl] acetate
4.2 InChl
InChI=1S/C17H28O3/c1-10(2)12-6-8-16(4)13-7-9-17(5,20-13)15(16)14(12)19-11(3)18/h10,12-15H,6-9H2,1-5H3/t12-,13-,14+,15+,16-,17+/m0/s1
4.3 InChlKey
QNAYPSWDMNXHOU-SJRVDFGRSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1CC[C@]2([C@@H]3CC[C@]([C@@H]2[C@@H]1OC(=O)C)(O3)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
