3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
5.5315 -3.1024 0.0160 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 2.1378 -1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8970 3.6732 0.8069 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6095 -1.7643 0.4765 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1338 -0.7509 -0.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 1.4242 -0.1415 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0963 0.9208 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7738 2.5094 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 0.2639 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7804 1.2022 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 0.1677 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 -0.7087 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 0.1957 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5276 -0.0228 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 0.7303 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6510 -0.3041 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8784 -0.5077 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 -1.7493 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3912 -0.8451 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 -1.8175 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 -1.6660 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0715 0.0134 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6318 2.1052 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8011 2.8839 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 1.7891 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 -0.0577 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 -0.6792 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 0.9171 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7545 0.9598 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9604 -0.8760 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 1.5144 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1101 4.3531 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0727 3.3971 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 -2.5010 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1102 -0.8876 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 -2.4249 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2200 0.9185 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2311 -2.4941 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 6 1 0 0 0 0
2 31 1 0 0 0 0
3 8 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
4 38 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 13 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 18 1 0 0 0 0
12 27 1 0 0 0 0
13 19 2 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol
4.2 InChl
InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1
4.3 InChlKey
IIRWNGPLJQXWFJ-KRWDZBQOSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CNN=C2)C(CN)(C3=CC=C(C=C3)Cl)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=CNN=C2)[C@@](CN)(C3=CC=C(C=C3)Cl)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
