3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-4.6878 0.1812 -0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 -0.7638 -0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 -1.2343 -1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6726 0.5837 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 0.3998 0.3836 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5807 -0.3320 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0938 0.9291 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 -0.4881 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 1.8239 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 1.9969 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5470 0.0033 1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -1.3998 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 1.0853 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 0.0134 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 -0.6159 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 -1.2268 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5177 -0.9557 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 1.3495 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 -1.4573 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 2.6692 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 2.9751 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 -1.0097 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1127 0.6938 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 0.0266 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -2.3778 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8903 2.0487 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4591 -2.1006 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 -1.4145 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5519 -0.6425 -0.1968 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4585 -1.2903 1.0210 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3031 -1.7630 -0.7288 H 1 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 2 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
16 27 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
2-[6-(trideuteriomethoxy)naphthalen-2-yl]propanoic acid
4.2 InChl
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/i2D3
4.3 InChlKey
CMWTZPSULFXXJA-BMSJAHLVSA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC2=C(C=C1)C=C(C=C2)C(C)C(=O)O
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
