3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
1.2463 -1.4883 2.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4705 3.4976 0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 3.4895 -1.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 0.0853 -1.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 -3.3650 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 -2.1565 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 -2.9553 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -0.8872 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 -0.6766 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 0.6100 0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0089 -1.6950 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2743 -4.5104 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 -3.8743 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 1.6503 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 1.3484 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 0.3142 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 2.2860 -2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 2.9837 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 0.6186 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6164 -0.2596 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 0.3491 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 -0.5291 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8614 -0.2248 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2731 -0.5051 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 4.8018 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7840 -1.7410 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 0.4607 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 5.2399 2.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1450 -2.0115 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4840 0.1904 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9949 -1.0457 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0294 -2.4032 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8877 -1.9602 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 -2.7674 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 -3.7619 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 1.0450 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 -5.3867 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1720 -4.2073 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 -4.8218 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5719 -4.7439 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 -4.1807 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -3.1143 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 -0.1090 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3806 2.3125 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 3.3149 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 1.9470 -3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 1.0671 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 -0.5050 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 0.5927 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3324 -0.9769 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3396 5.5071 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 4.7694 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 -2.5051 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7412 1.4293 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 4.5335 3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 5.2595 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 6.2351 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5429 -2.9739 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1459 0.9422 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0545 -1.2562 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 30 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
4.2 InChl
InChI=1S/C27H29NO3/c1-5-31-26(30)23-17(2)28-21-15-27(3,4)16-22(29)25(21)24(23)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-14,24,28H,5,15-16H2,1-4H3
4.3 InChlKey
ULFUJLFTRWWLPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)CC(C2)(C)C)C
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
