3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-7.4609 -0.2644 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 0.2939 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 0.1457 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 -1.0437 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 1.3828 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 1.4742 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 -0.9724 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 0.1786 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -0.9105 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5875 1.5161 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 0.2209 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 1.3416 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1668 -1.1109 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8011 0.3267 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3939 0.0904 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5625 -0.9643 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3055 0.3154 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 -0.2530 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0333 -0.8250 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6733 0.1963 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2109 -0.3721 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1261 -0.1475 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8549 -0.6187 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 0.5971 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -0.1305 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0297 -1.4295 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 -1.7991 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 2.3644 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 1.1611 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 1.8293 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6031 2.2534 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 -1.9457 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 -0.7809 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2274 -0.1207 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 -0.6860 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 -1.8905 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0161 2.2660 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 1.8907 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 0.4964 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 2.2970 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 1.1516 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 -1.4691 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5901 -1.8832 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9240 0.6100 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2337 1.1379 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4702 -1.2352 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1731 -1.7991 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 0.5840 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1474 -0.4322 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5053 -0.0276 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1594 -0.5946 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5653 -1.7583 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3816 0.3724 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4938 -0.6420 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5620 0.1478 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9487 -0.6669 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4886 -1.6134 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 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 24 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 25 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 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 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
18 21 2 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 2 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
4.2 InChl
InChI=1S/C22H34O/c1-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(23-2)16-14-21/h13-20H,3-12H2,1-2H3
4.3 InChlKey
YGBCZZWUEAKAFO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)OC
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
