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
-4.6896 0.1785 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 -0.7712 0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -1.2297 1.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 0.5871 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1403 0.4052 -0.3798 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5811 -0.3315 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 0.9305 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8052 -0.4865 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 1.8282 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 2.0002 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 -0.0069 -1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4673 -1.4012 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4826 1.0857 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3485 0.0119 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7370 -0.6104 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 -1.2292 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5176 -0.9606 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6428 1.3559 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 -1.4563 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 2.6751 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 2.9791 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 -1.0259 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 0.0265 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 0.6700 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0925 -2.3799 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 2.0497 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4569 -2.1045 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4400 -1.4280 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5525 -0.6482 0.1941 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3025 -1.7646 0.7319 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4570 -1.2994 -1.0200 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
(2S)-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)/t9-/m0/s1/i2D3
4.3 InChlKey
CMWTZPSULFXXJA-IZTXOYSKSA-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@H](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
