3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-5.2404 -1.4539 -0.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7424 -1.6715 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 -0.6442 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 -0.4134 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 0.7415 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4045 0.7089 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 0.7468 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6215 -0.3874 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9720 -2.7918 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 1.8480 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 0.7378 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 1.8652 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 0.2250 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0304 0.2840 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1167 -0.1636 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5226 -0.1653 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 3.0975 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5520 -0.7052 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9624 -0.6774 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9927 -1.1809 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6681 -0.8847 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 -2.4105 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6164 -2.0814 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4924 -0.5346 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9658 -1.1742 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4233 1.3545 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 1.2246 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 -1.2640 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8420 -3.3641 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 -3.3996 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0456 -2.6375 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9789 2.7226 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 1.7309 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 0.0975 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 -0.8116 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 0.8040 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0955 -0.3353 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2502 1.3124 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 0.4913 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 -1.1740 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5329 -0.7821 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7918 0.8548 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 2.8741 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 3.5667 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9730 3.8426 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5254 -0.1029 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2904 -1.7326 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0012 -1.2980 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2222 0.3452 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7799 -2.2130 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9937 -1.1537 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0023 -0.5594 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 4 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethyl-7-octyl-1,2,3,4-tetrahydronaphthalene
4.2 InChl
InChI=1S/C20H32/c1-4-5-6-7-8-9-10-18-15-20-13-16(2)11-12-19(20)14-17(18)3/h14-16H,4-13H2,1-3H3
4.3 InChlKey
QXCGTKPQXLLOQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC2=C(CCC(C2)C)C=C1C
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
