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
-0.6387 -0.1791 0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 2.1198 1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4141 -0.2274 -0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 -0.1375 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3120 0.9215 1.4903 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2999 1.0180 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1500 0.0056 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 -0.2749 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 -0.7046 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7450 0.0924 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3396 -0.9231 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 -0.2916 -2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 -0.4986 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 -2.0648 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 1.4629 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 -1.8693 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 0.2984 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 -2.6459 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7462 2.2397 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 1.6586 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8532 0.8661 2.4423 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7348 1.1530 -0.6035 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8884 1.9365 0.4529 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5518 1.0270 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 -0.2268 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9239 -1.2189 1.4044 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6785 -0.2540 2.2386 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0280 -1.9733 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8468 -0.6911 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0741 -0.8161 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9973 -1.2812 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 0.4490 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2023 -0.2798 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1017 -2.6877 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1424 2.8661 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 1.9481 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -2.3548 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1400 -3.7054 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 3.2985 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 2.2781 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0538 0.4743 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 35 1 0 0 0 0
3 17 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 11 1 0 0 0 0
7 12 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 10 1 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
M ISO 5 21 2 22 2 23 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
5-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-ol
4.2 InChl
InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19/h3-8,11-12,17-19H,9-10H2,1-2H3/i9D2,10D2,12D
4.3 InChlKey
WMYPGILKDMWISO-LQBDHZFKSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=CC2=C1C=CC=C2O)O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=CC=CC2=C1C=CC=C2O)O)NC(C)C
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
