3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-3.1628 1.4741 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8918 0.8941 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 1.2828 -0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 -0.6949 0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6228 -2.0308 0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6036 -1.0618 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8777 0.0290 0.8868 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4224 -3.0877 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 0.8661 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 -2.5684 -1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7983 -4.3132 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 1.7242 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9222 2.2318 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 2.5030 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 1.7092 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 1.9929 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5068 -1.9644 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 1.9629 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 2.2466 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4877 1.4908 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 0.1558 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7591 -2.9867 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9686 -1.8554 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -1.5655 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 -0.5857 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2703 -0.4146 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 -3.4139 -1.0800 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9530 -2.4320 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 1.6641 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8974 0.2163 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3043 -3.3775 -2.4956 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0308 -1.7812 -2.3776 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5928 -2.1722 -1.4172 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6508 -5.1156 -0.7327 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4436 -4.7040 0.7929 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8230 -4.0778 0.4392 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6861 0.3550 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 3.2057 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 2.9668 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4445 -2.2977 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 1.4986 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 2.0426 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 1.9475 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 2.4587 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8308 1.9381 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 2.1666 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 -0.3076 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2521 0.3234 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7659 -2.7011 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 -3.9838 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 -3.0366 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4479 -2.8397 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5373 -1.2211 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0649 -1.4112 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 37 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 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 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
M ISO 7 27 2 31 2 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
4.2 InChl
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/i1D3,2D3,14D
4.3 InChlKey
VHYCDWMUTMEGQY-HSNISVEUSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NCC(COC1=CC=C(C=C1)COCCOC(C)C)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
