3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-6.6414 -0.9664 0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 -0.0646 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5651 0.4490 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 0.7450 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 -0.4072 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 0.1850 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0595 0.0839 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4998 1.0082 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2133 -0.7198 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 0.4816 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5827 -0.2814 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5201 0.9313 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 -0.4552 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 0.4446 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 -0.9420 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4045 -0.4921 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 -0.0489 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 -1.1122 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 1.4907 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 0.4374 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 0.7678 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1014 1.7829 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 -1.4533 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6145 -0.3753 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 -0.8516 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 0.1493 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1220 0.0346 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1773 1.1392 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 1.0475 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 2.0497 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1845 -0.6317 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0781 -1.7820 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6602 -0.3961 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3671 -0.8873 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7696 0.7680 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 1.6595 1.4675 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9891 -0.8144 -2.0623 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2890 0.7986 2.0292 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2238 -1.6718 -1.4996 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9152 -1.6045 -0.0655 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 40 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 16 2 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
M ISO 5 36 2 37 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
1,2,4,5-tetradeuterio-3-deuteriooxy-6-nonylbenzene
4.2 InChl
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3/i10D,11D,12D,13D/hD
4.3 InChlKey
IGFHQQFPSIBGKE-VQUAKUOWSA-N
4.4 Canonical SMILES
CCCCCCCCCC1=CC=C(C=C1)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1CCCCCCCCC)[2H])[2H])O[2H])[2H]
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
