3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-5.4480 -0.4518 -1.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 1.2494 2.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 -3.8858 -0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6494 0.6197 -0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -0.2614 1.2484 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0112 1.3157 -1.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 -2.0639 0.5802 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 -2.1098 -1.0909 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 -0.8162 -0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7072 -2.2897 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 -3.1378 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3692 0.0215 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 2.0346 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1352 1.8115 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5766 0.9124 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2824 -3.0996 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4749 3.0831 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9993 2.5954 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 -1.7051 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3445 3.8521 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5993 3.6000 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 -0.3045 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4449 -0.6405 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -1.0763 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5114 -2.4013 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4333 0.7674 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 -0.7422 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3736 0.3231 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 1.0793 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2761 1.7205 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 -0.6884 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -2.6686 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 -2.4198 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 -4.1854 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 -2.8598 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5690 -0.8127 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6133 1.7835 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 3.2956 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4188 2.4446 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 -1.4891 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 4.6450 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 4.1973 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 -0.0672 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 -3.2468 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9438 1.3654 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 -1.3230 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 1.9188 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3890 1.5369 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7563 2.6620 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2846 1.8137 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 28 1 0 0 0 0
4 30 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 37 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 40 1 0 0 0 0
8 24 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
25 44 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(7-methoxyquinolin-3-yl)propanamide
4.2 InChl
InChI=1S/C22H20N4O4/c1-30-15-7-6-13-10-14(12-23-19(13)11-15)24-20(27)9-8-18-22(29)25-17-5-3-2-4-16(17)21(28)26-18/h2-7,10-12,18H,8-9H2,1H3,(H,24,27)(H,25,29)(H,26,28)/t18-/m0/s1
4.3 InChlKey
FRBGLANNRHHNCI-SFHVURJKSA-N
4.4 Canonical SMILES
COC1=CC2=NC=C(C=C2C=C1)NC(=O)CC[C@H]3C(=O)NC4=CC=CC=C4C(=O)N3
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
