3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
0.6761 -1.1120 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0344 -2.0664 1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8201 -0.4161 -1.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 -0.2388 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 1.1934 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7117 -0.6609 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 -1.1187 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 -2.1014 0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3879 2.2377 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7997 -0.3896 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6885 1.4683 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9076 -1.3201 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 -1.7290 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0938 3.5567 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -0.7775 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 2.7875 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 -1.7080 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 3.8316 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 -1.4367 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 -0.3233 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -1.4377 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2757 -0.1148 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 -3.1198 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 2.0396 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6635 0.1197 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9915 0.6755 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 -1.5342 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 -1.7561 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 -2.4098 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3974 4.3697 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9303 -0.5670 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 3.0019 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3446 -2.2194 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 4.8587 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2788 -1.7384 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 -1.1665 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0669 -0.2065 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 16 2 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzhydryloxypropane-1,2-diol
4.2 InChl
InChI=1S/C16H18O3/c17-11-15(18)12-19-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2
4.3 InChlKey
QDDNUSCYDHBEEV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OCC(CO)O
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
