3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.4094 -1.4966 0.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4645 0.8719 1.9218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9463 0.7899 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 0.9103 -0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 0.7594 -0.2096 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0716 1.4790 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8784 -0.6653 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 0.8953 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 0.8447 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 2.1124 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 2.9002 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 -0.3044 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 2.0730 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3911 -0.2422 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9701 -0.9184 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 -1.6795 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3589 3.3442 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1981 -1.4340 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 3.2823 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4242 -2.2300 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6799 -2.9909 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0512 4.5384 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7793 -3.2663 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4106 4.5071 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 -2.0440 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8346 -1.9769 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 -3.1950 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 -3.1277 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 -3.7367 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6254 1.3048 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9133 0.9223 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1554 1.5088 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 0.7327 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6686 3.4866 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1283 3.3986 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5041 2.9138 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 -0.1179 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3786 -1.4934 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7037 3.4029 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 3.2847 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2807 -2.4444 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1801 -3.7976 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 5.4884 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -4.2873 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9588 5.4341 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -1.6343 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 -1.5144 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5298 -1.3678 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 -3.6694 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 -3.5498 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3586 -4.6329 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 48 1 0 0 0 0
2 9 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 30 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 15 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 24 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
4.2 InChl
InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
4.3 InChlKey
BIAVGWDGIJKWRM-FQEVSTJZSA-N
4.4 Canonical SMILES
CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O
4.5 lsomeric SMILES
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)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
