3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
1.5932 3.4856 0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5167 -1.0014 -0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1093 0.9845 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9555 -3.1259 -1.6773 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7007 1.3376 -0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7465 2.4138 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3160 1.1814 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 2.4427 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 1.2263 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0944 2.3303 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4430 3.6605 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -0.0814 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5369 -0.0763 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 3.6517 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 1.2626 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 -1.4022 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 2.4741 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1107 3.6666 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -2.1448 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5107 -1.9258 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 2.4901 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 -3.3935 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4521 -3.8519 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 -4.1774 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8718 -5.0925 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0895 1.0590 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3815 -5.4142 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 -5.8722 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 2.0056 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 -0.1542 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3334 1.7309 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9064 -0.4291 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8036 0.5136 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2291 0.2262 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3575 1.0152 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3344 1.3587 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6552 1.4473 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1790 2.2833 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7231 3.2081 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1403 3.8333 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 4.5681 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5332 3.5431 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 -1.0073 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0111 4.6035 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 0.3277 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 4.6224 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 -1.7609 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 -1.3927 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 0.6012 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9841 -3.8283 2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 -5.4737 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 -6.0171 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 -6.8362 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6809 2.9680 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 -0.8952 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0172 2.4776 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2291 -1.3892 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4802 -1.1856 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 34 1 0 0 0 0
2 58 1 0 0 0 0
3 34 2 0 0 0 0
4 20 2 0 0 0 0
4 23 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
5 49 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 43 1 0 0 0 0
14 18 2 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
4.2 InChl
InChI=1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)
4.3 InChlKey
WGLMBRZXZDAQHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)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
