3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
0.5672 1.4388 0.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0516 2.1504 1.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1633 0.3957 -1.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -0.3642 -0.8141 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 1.6928 0.5499 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1933 0.1830 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4607 -1.7901 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 2.0818 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -2.2479 -2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 -2.5618 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 1.1414 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 0.0360 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -0.2317 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 1.9709 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 0.6139 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9820 -0.8095 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2191 1.7076 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 -1.3371 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 -1.9034 1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9568 -2.1667 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7140 2.2116 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1728 -0.0036 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 -0.3018 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 -2.0055 -0.1261 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8519 0.1290 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 3.1657 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 1.7995 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 -1.7141 -2.5172 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1166 -2.0750 -2.9390 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1327 -3.3184 -2.1924 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3511 -2.3241 -0.9467 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9840 -2.3595 0.7091 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4038 -3.6411 -0.4181 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4737 2.8545 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 1.9443 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0552 -0.6324 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5328 2.3680 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3097 -1.5710 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4406 -2.5499 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 -3.0185 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 1.0807 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 35 1 0 0 0 0
3 15 1 0 0 0 0
3 41 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
M ISO 7 24 2 28 2 29 2 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]naphthalen-1-ol
4.2 InChl
InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3/i1D3,2D3,11D
4.3 InChlKey
CWEPACWBWIOYID-UENXPIBQSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NCC(COC1=CC=C(C2=CC=CC=C21)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
