3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
2.4163 -0.6802 -1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6514 1.3098 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 -1.0690 -0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 -0.9522 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 -0.0213 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 -2.2422 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 0.2054 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -1.9417 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 -0.8331 0.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0696 -1.2543 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 0.0237 -0.6825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2753 -2.1930 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0264 -0.1189 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.3686 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7826 -0.0965 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 0.8923 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0228 1.5607 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 -0.5161 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6699 0.9564 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0283 1.9452 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 1.8786 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 -0.1984 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7927 1.9771 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3722 0.9991 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 -0.4547 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 0.9545 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 -0.4433 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -2.8286 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 -2.8637 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 0.8426 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5018 0.7738 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4893 -1.4973 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 -2.9298 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 -0.2934 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4810 -2.1563 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 -1.4894 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 0.9819 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 -2.7077 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 -2.8566 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 -2.0938 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 -0.8951 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6930 -0.8849 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5588 0.8747 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 2.2503 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6070 -1.4543 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2646 0.9817 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1255 2.7391 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 2.8142 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 -0.8872 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4837 2.7968 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6557 2.1727 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 41 1 0 0 0 0
2 24 1 0 0 0 0
2 51 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 22 2 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
4.2 InChl
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
4.3 InChlKey
UYNVMODNBIQBMV-KKSFZXQISA-N
4.4 Canonical SMILES
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3
4.5 lsomeric SMILES
-
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
