3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
1.6957 -4.4380 0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 -1.6757 -0.2763 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.6870 -1.1837 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 -0.7054 1.6164 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 1.4962 -1.5251 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 -2.3367 -0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8631 -2.6694 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7694 -0.6234 -1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 -3.5128 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 -3.7989 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 -1.3967 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 0.3804 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 1.4174 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 0.4544 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 2.1025 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 -0.3002 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -0.0197 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 1.8404 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 0.1651 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5899 3.1937 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 2.9304 1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 3.5952 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 0.5194 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 0.2626 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9353 0.9707 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3078 0.7139 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2517 1.0680 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5997 1.5502 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 -2.7537 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8530 -2.2101 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 -3.0935 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 -0.0475 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7437 -1.0418 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 -3.1732 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2233 -4.0588 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 -3.4393 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 -4.5510 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 -1.6141 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 -0.1397 -2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6483 1.7798 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 0.6424 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 1.3393 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5193 3.7119 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 3.2617 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 4.4397 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4553 0.4477 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3299 0.0057 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6622 1.2442 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5413 0.7895 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5902 2.6386 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9036 1.0993 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3621 1.2820 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 11 2 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 40 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 39 1 0 0 0 0
15 20 2 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-4-(1H-indol-3-ylmethyl)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]morpholine
4.2 InChl
InChI=1S/C23H24N4O/c1-16-6-8-17(9-7-16)21-13-25-23(26-21)22-15-28-11-10-27(22)14-18-12-24-20-5-3-2-4-19(18)20/h2-9,12-13,22,24H,10-11,14-15H2,1H3,(H,25,26)/t22-/m0/s1
4.3 InChlKey
DORVDWKAIWWCKN-QFIPXVFZSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=CN=C(N2)[C@@H]3COCCN3CC4=CNC5=CC=CC=C54
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
