3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 58 0 1 0 0 0 0 0999 V2000
0.2219 4.0771 0.5693 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 0.0638 -0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 -2.1815 -0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 -1.7254 0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8303 -2.3059 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 -3.4977 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 -2.7691 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 -3.0362 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 -0.4216 -0.7127 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2585 -1.6131 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 -2.0793 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3567 -2.8526 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7030 0.6977 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6774 -0.9231 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5480 1.1316 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 1.2952 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1137 -1.3776 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 2.1628 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 2.3264 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 2.7602 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 3.3775 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 4.5002 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3262 2.3904 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5351 -1.5221 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8027 -1.7112 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5205 -1.6470 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -4.0902 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2136 -4.1560 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 -3.4138 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2868 -3.3825 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1695 -3.9295 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -2.4930 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6608 -0.6346 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 -0.9793 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -0.9867 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 -2.6658 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7238 -2.7388 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0272 -2.6783 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3942 -2.5372 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 -3.7523 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2585 -3.1319 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6425 -0.2515 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 -0.3359 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1195 0.6865 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 0.9691 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0990 0.9206 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7683 -0.5133 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4772 -1.9354 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1937 -2.0227 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5493 2.4885 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 2.7841 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6433 2.8495 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 5.0715 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 4.0910 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 5.1944 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 2.8690 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 1.9670 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 1.5505 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 46 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 36 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 2 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
4.2 InChl
InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1
4.3 InChlKey
BFCDFTHTSVTWOG-YLJYHZDGSA-N
4.4 Canonical SMILES
CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O
4.5 lsomeric SMILES
CCCCCCCCN[C@H](C)[C@H](C1=CC=C(C=C1)SC(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
