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
0.8806 -2.5269 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 -0.9367 -1.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8678 1.9608 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9527 -1.4858 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 -0.2073 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 -2.1842 0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8250 -0.0367 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9932 1.3325 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 1.0385 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 -1.3187 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 -0.9369 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 -0.9185 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 1.8661 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 -0.1198 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9939 -0.3991 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1346 0.9722 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1608 1.2641 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 -0.7633 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 2.0206 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4556 -0.0065 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3686 1.3855 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7568 -2.1781 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 -1.3264 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3343 -3.1158 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 1.3588 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 2.9588 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 -1.8606 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6206 -0.3784 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 -1.9902 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2460 2.9334 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7844 -1.0744 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0349 1.3540 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 -1.7064 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2724 1.7700 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 -1.8468 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 3.1044 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3489 -0.5011 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1942 1.9746 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 10 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-hydroxy-4-(1H-indol-3-yl)-1-phenylbutan-2-one
4.2 InChl
InChI=1S/C18H17NO2/c20-17(10-13-6-2-1-3-7-13)18(21)11-14-12-19-16-9-5-4-8-15(14)16/h1-9,12,18-19,21H,10-11H2/t18-/m0/s1
4.3 InChlKey
OLNJBNLERUYZTA-SFHVURJKSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)[C@H](CC2=CNC3=CC=CC=C32)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
