3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
2.1423 0.3560 1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5228 0.8556 -0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6456 -0.3155 -0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7462 1.5898 0.4137 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7864 1.0656 -0.6680 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4176 -0.2823 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 0.6808 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0708 2.0231 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 -1.6994 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 2.5896 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 -2.3490 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2159 -1.6611 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 0.2127 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7219 0.0189 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0304 -1.1399 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 1.0196 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 -1.3000 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 -2.2240 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9482 0.8597 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2632 -0.3002 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 1.7517 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7931 -1.1445 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 -0.3381 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 0.6011 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 0.5968 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 2.5394 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 2.6813 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3452 -2.3254 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 2.1687 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9166 2.8562 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 3.5040 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -3.3667 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0317 -2.4221 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 -1.7927 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1479 -1.1776 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4754 -2.6836 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 -1.1533 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9836 -0.7417 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 0.8584 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 1.9292 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 -2.1976 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 -2.9999 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7954 -2.7107 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -1.8282 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6948 1.6384 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2550 -0.4245 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 13 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
4.2 InChl
InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1
4.3 InChlKey
QMTNOLKHSWIQBE-FGTMMUONSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C
4.5 lsomeric SMILES
CC1=CC=CC=C1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)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
