3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
-2.5859 -0.6150 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 0.1696 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 0.2756 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 -0.7673 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1739 -0.4556 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 0.0168 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4203 0.4311 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 -0.9209 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7629 -0.3050 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 -0.1861 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9716 0.6324 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0408 -1.0876 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2830 -0.1534 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3457 -0.3330 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4881 0.7736 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9345 -0.0239 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9641 0.0565 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1414 0.6742 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1710 0.7547 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7596 1.0636 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 -1.3273 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 -1.2068 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 0.7562 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2207 0.8793 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7677 1.0015 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 0.8590 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0985 -1.3675 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 -1.4651 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2005 -1.0131 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2246 -1.2035 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 0.6021 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 0.7271 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3711 1.0177 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3877 1.1539 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 -1.5258 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4203 -1.6191 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8067 -0.9137 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8127 -1.0002 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 0.4722 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8463 0.4752 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9284 1.3192 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9327 1.2440 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9993 -1.7790 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0188 -1.7250 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3410 -0.8213 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3158 -0.7827 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4771 1.4318 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4144 0.1911 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5028 1.3973 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4613 -0.3200 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5141 -0.1766 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5995 0.9154 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6522 1.0585 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6992 1.6075 -0.0989 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 21 1 0 0 0 0
1 22 1 0 0 0 0
2 4 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
17 19 2 0 0 0 0
17 51 1 0 0 0 0
18 20 2 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradecylbenzene
4.2 InChl
InChI=1S/C20H34/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20/h13,15-16,18-19H,2-12,14,17H2,1H3
4.3 InChlKey
JZALLXAUNPOCEU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC1=CC=CC=C1
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
