3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 0 0 0 0 0 0999 V2000
-4.7871 -0.3741 -0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 3.1789 1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4651 1.3823 0.9468 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 1.0640 0.6206 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 0.9640 0.6199 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8222 -1.3402 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0239 -0.2986 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3321 -1.2616 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5243 -0.4160 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1320 -2.2862 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6941 0.5874 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6240 -2.1588 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 0.4638 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3973 -0.0972 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 0.3216 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9272 -1.4412 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 1.5559 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 -0.0435 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2193 0.9250 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2210 -1.6408 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2274 0.1029 -2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 -2.4750 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4786 2.5329 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 0.7509 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 1.8998 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7386 1.3096 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7078 -2.8742 2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 0.4873 -3.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6070 -3.7086 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0945 2.7049 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 0.9229 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 1.0907 -3.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9008 -3.9081 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 2.0791 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4693 -2.3445 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6267 -1.2090 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3715 0.7080 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2030 -0.4356 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6818 -0.2525 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5296 -1.4069 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3487 -0.2653 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1880 -1.4344 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8028 -3.2994 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9439 -2.1454 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8580 0.4354 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0052 1.6093 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8481 -2.3242 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1782 -2.8999 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9892 -1.1649 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7361 0.6691 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9780 2.0095 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 -0.9687 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8038 1.0998 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0733 -0.8445 2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2526 -0.3756 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8853 -2.3672 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 3.1663 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 -0.0201 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7165 1.7788 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9358 -3.0300 3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1749 0.3142 -4.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7530 -4.5155 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6600 3.4687 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2887 0.2956 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4069 1.3893 -4.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2786 -4.8690 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 0.0494 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 34 2 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
3 51 1 0 0 0 0
4 5 1 0 0 0 0
4 18 2 3 0 0 0
5 34 1 0 0 0 0
5 67 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 10 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 11 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 12 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 50 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 52 1 0 0 0 0
19 26 1 0 0 0 0
19 53 1 0 0 0 0
20 27 1 0 0 0 0
20 54 1 0 0 0 0
21 28 2 0 0 0 0
21 55 1 0 0 0 0
22 29 2 0 0 0 0
22 56 1 0 0 0 0
23 30 1 0 0 0 0
23 57 1 0 0 0 0
24 31 2 0 0 0 0
24 58 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
25 34 1 0 0 0 0
26 32 2 0 0 0 0
26 59 1 0 0 0 0
27 33 2 0 0 0 0
27 60 1 0 0 0 0
28 32 1 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,2-diphenylethylideneamino)-4-(octanoylamino)benzamide
4.2 InChl
InChI=1S/C29H33N3O2/c1-2-3-4-5-12-17-28(33)31-26-20-18-25(19-21-26)29(34)32-30-22-27(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,18-22,27H,2-5,12,17H2,1H3,(H,31,33)(H,32,34)
4.3 InChlKey
LDHPKCNUTXVECP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)NC1=CC=C(C=C1)C(=O)NN=CC(C2=CC=CC=C2)C3=CC=CC=C3
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
