3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-1.4674 0.8721 1.9212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 0.7883 -0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 0.9165 -0.1283 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 0.7592 -0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0699 1.4782 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 0.8927 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 -0.6650 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 -0.3047 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 2.1120 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 0.8435 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -0.2382 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 2.0771 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 2.8988 -1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9735 -0.9160 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 -1.6803 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 -1.6171 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 -1.4247 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3499 3.3415 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 3.2887 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 4.5381 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4295 -2.2269 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6834 -2.9912 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 4.5112 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 -2.0308 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8517 -1.9635 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7845 -3.2644 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 -3.1748 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 -3.1074 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7838 -3.7131 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 1.3058 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1539 1.5091 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 0.9204 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 0.7292 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 2.9112 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1238 3.3969 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 3.4862 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4835 -0.1144 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3814 -1.4951 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9940 -2.3559 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 -1.5499 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0490 -2.0150 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 3.3974 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1311 3.2946 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5162 5.4862 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 -2.4397 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 -3.7987 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 5.4400 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 -1.6237 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 -1.5033 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1403 -4.2850 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 -3.6466 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1385 -3.5267 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3965 -4.6038 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 11 2 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 30 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 18 2 0 0 0 0
11 17 1 0 0 0 0
12 19 2 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 22 2 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 26 2 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
4.2 InChl
InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1
4.3 InChlKey
MQNYRKWJSMQECI-QFIPXVFZSA-N
4.4 Canonical SMILES
CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)C
4.5 lsomeric SMILES
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)C
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
