3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
2.2989 0.4802 -3.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 3.2397 2.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3444 2.6820 0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 0.6918 -0.8184 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 -1.0543 0.8231 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 -1.0548 0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 -1.6385 2.4234 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 -2.8488 -0.9444 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7916 -2.0491 4.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 -0.5867 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 -0.6150 -0.5185 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0917 -2.0004 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 0.3860 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9937 -0.1603 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 1.1239 -2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 2.5014 -2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3077 -1.2058 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1992 2.5501 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 -1.2025 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2253 2.8752 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 2.2702 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 -1.9820 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9630 2.9208 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 -0.5481 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 2.3154 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3304 -2.1097 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1771 2.6408 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 -2.6515 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 -0.6695 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 -1.4445 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 -1.8577 3.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2349 -3.4137 -2.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5747 -3.4791 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3565 3.5119 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5413 2.3828 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 -1.3328 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1828 -2.0214 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 -2.7283 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 -2.3438 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2343 0.3942 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 1.4126 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8774 0.1040 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0814 -0.2637 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 0.8892 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5429 -0.7885 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 1.3204 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 3.2248 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 2.7869 -3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4679 -0.8757 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0093 -1.9453 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 3.1064 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0464 2.0129 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 0.0826 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1078 2.0858 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 -2.6031 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -0.1556 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9248 -1.5211 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 -3.9392 -3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2650 -4.0601 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1996 3.7400 3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8163 4.3981 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0106 2.6340 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7368 3.1244 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5386 1.3603 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3686 2.4473 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 23 1 0 0 0 0
2 34 1 0 0 0 0
3 27 1 0 0 0 0
3 35 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 11 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 49 1 0 0 0 0
7 17 1 0 0 0 0
7 31 1 0 0 0 0
7 50 1 0 0 0 0
8 26 1 0 0 0 0
8 33 2 0 0 0 0
9 31 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 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 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 24 2 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
21 25 2 0 0 0 0
21 52 1 0 0 0 0
22 26 2 0 0 0 0
22 28 1 0 0 0 0
23 27 2 0 0 0 0
24 29 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 30 1 0 0 0 0
28 32 2 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
4.2 InChl
InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)
4.3 InChlKey
PUHSRMSFDASMAE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3
4.5 lsomeric SMILES
CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)/N=C(\NC#N)/NC2=CC=CC3=C2C=CC=N3
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
