3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-7.9662 3.6735 -0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4024 0.1346 1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3122 -1.6715 0.0619 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 0.5189 0.2584 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6639 3.4104 -0.8400 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2893 1.2416 -0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 -4.6350 -0.7690 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8847 0.8121 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6700 0.9765 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8893 1.8265 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 1.9423 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1648 2.4891 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4713 0.2889 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 0.5912 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 2.2628 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -0.1090 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 1.5711 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 -1.4682 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -0.4502 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9606 -2.5453 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3134 -0.2998 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0482 -1.3254 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 0.8717 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0854 -3.5724 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 -2.5619 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0619 -0.0085 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -1.1799 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 1.0173 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5370 0.4485 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1054 0.9495 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -4.5849 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -3.6196 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4510 0.4960 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7178 2.5091 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2786 -0.2070 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 1.0378 2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1694 2.5656 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7911 1.3203 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3409 -0.4606 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9840 3.0187 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8355 1.8019 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7850 -2.5647 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5789 -2.2453 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 1.6845 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5017 -3.5951 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 -1.7832 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9894 -1.9808 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 1.9559 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0157 0.4192 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4830 -0.6001 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6509 0.8950 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0698 1.9833 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2412 4.3683 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 -5.4087 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2383 -3.6797 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1343 -0.4231 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1400 0.2272 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0016 1.0851 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8640 3.1276 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2815 3.1010 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3558 2.3591 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 53 1 0 0 0 0
2 26 1 0 0 0 0
2 30 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
3 42 1 0 0 0 0
4 16 1 0 0 0 0
4 19 2 0 0 0 0
5 12 2 0 0 0 0
6 29 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 31 2 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
13 14 2 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 27 1 0 0 0 0
22 43 1 0 0 0 0
23 28 2 0 0 0 0
23 44 1 0 0 0 0
24 31 1 0 0 0 0
24 45 1 0 0 0 0
25 32 2 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
4.2 InChl
InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24+
4.3 InChlKey
MLSAQOINCGAULQ-QFMPWRQOSA-N
4.4 Canonical SMILES
CN(C)CCOC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC5=C(C=C4)C(=NO)CC5
4.5 lsomeric SMILES
CN(C)CCOC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC5=C(C=C4)/C(=N/O)/CC5
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
