3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
2.5589 0.0958 -2.0756 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 -0.0641 -1.9764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 0.0080 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 0.9923 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 0.4424 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 -1.4534 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 1.0504 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 1.7319 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4049 -0.4322 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -2.4528 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9190 1.7235 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 -1.6185 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 1.9390 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 2.6203 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7168 -0.0260 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2755 -3.7550 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 2.1295 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 -2.9207 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 2.7237 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 1.2549 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7445 -3.9889 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2458 1.6509 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 -1.4393 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3889 -2.3125 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 2.4164 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 -0.8159 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 0.1090 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 2.0313 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4427 3.2251 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4176 -0.7064 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -4.5878 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5538 3.1255 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 -3.1041 2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 3.4139 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1515 1.5708 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 -5.0032 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 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 13 2 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 17 2 0 0 0 0
11 25 1 0 0 0 0
12 18 2 0 0 0 0
12 26 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
14 19 2 0 0 0 0
14 29 1 0 0 0 0
15 20 2 0 0 0 0
15 30 1 0 0 0 0
16 21 2 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-chlorophenyl)-diphenylmethanol
4.2 InChl
InChI=1S/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H
4.3 InChlKey
KTVAHLGKTSPDOG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)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
