3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
2.6414 2.0332 0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 3.3786 0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3633 -1.9579 0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5184 -0.7864 -0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 0.2119 0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5751 2.5706 -0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0862 0.2968 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1220 -0.6016 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1115 -2.0572 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3792 0.2966 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 0.6235 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 -0.2471 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1792 0.7831 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3029 -1.6476 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 -1.4725 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9892 -3.0403 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6394 1.2482 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9132 -0.0126 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 1.1771 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2736 2.2874 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0500 1.3164 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 -0.6942 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0363 -0.4047 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1295 -1.5564 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7980 0.3080 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 -0.8504 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5112 -1.4101 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1796 0.4544 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5137 -0.2468 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7020 -2.4637 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1796 -1.9192 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9937 0.8189 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3453 -0.1084 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1383 1.4738 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6780 -2.6223 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 -2.2990 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4827 -2.6530 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9519 -3.2598 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4721 -3.9868 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1046 0.7238 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7285 1.7236 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3228 2.0426 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 -0.8395 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9734 3.3740 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 2.7407 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7358 -2.3404 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1660 0.9753 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1684 -2.0835 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5773 1.2383 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4908 1.2100 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0253 -1.2089 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8871 0.4400 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7835 0.1466 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 26 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 21 2 3 0 0 0
6 21 1 0 0 0 0
6 44 1 0 0 0 0
6 45 1 0 0 0 0
7 26 1 0 0 0 0
7 50 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[amino-[7-(diethylamino)-2-oxochromen-3-yl]methylidene]amino]-4-methylbenzamide
4.2 InChl
InChI=1S/C22H24N4O3/c1-4-26(5-2)17-11-10-16-12-18(22(28)29-19(16)13-17)20(23)24-25-21(27)15-8-6-14(3)7-9-15/h6-13H,4-5H2,1-3H3,(H2,23,24)(H,25,27)
4.3 InChlKey
WVDGACVBANMQME-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=NNC(=O)C3=CC=C(C=C3)C)N
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
