3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
1.0248 3.2238 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 0.4259 -1.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6894 -0.7119 -2.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3151 -0.5675 -1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3567 -1.0654 0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 -1.1726 1.5065 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 2.4235 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 0.2317 1.5601 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0101 -2.5313 1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -2.2395 2.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 0.0514 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -3.1741 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 1.0299 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3589 -1.4098 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1181 -0.2973 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 -2.4763 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 0.8436 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 2.3342 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 1.3517 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 -1.9119 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7463 -2.4119 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 3.5942 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9914 1.5229 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 -0.3759 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 -1.2665 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -1.7666 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 -1.1940 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 3.7425 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 2.6712 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0133 0.4559 -1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 0.6477 -2.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0401 1.3879 -2.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0300 -1.3653 -2.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -1.8158 2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0084 -2.8211 2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 -3.6517 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8631 -3.9957 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 1.7033 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 -1.9746 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0283 -2.8515 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 4.3970 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4955 0.7065 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 -1.7115 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 -2.4943 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 4.6594 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 2.8182 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 -0.5536 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7102 0.8141 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2768 0.7222 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9820 1.2823 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 0.9945 -3.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0413 1.4352 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3344 1.0522 -3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7339 2.3974 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3463 -1.7953 -3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5800 -2.1614 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7465 -0.7229 -3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 24 1 0 0 0 0
2 30 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 27 1 0 0 0 0
4 33 1 0 0 0 0
5 24 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 19 2 0 0 0 0
9 14 2 0 0 0 0
9 44 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 24 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 38 1 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
20 39 1 0 0 0 0
21 26 2 0 0 0 0
21 40 1 0 0 0 0
22 28 2 0 0 0 0
22 41 1 0 0 0 0
23 29 2 0 0 0 0
23 42 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
30 32 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
4.2 InChl
InChI=1S/C24H24N4O5/c1-4-33-24(30)16-14-17-22(26-20-7-5-6-11-27(20)23(17)29)28(21(16)25)12-10-15-8-9-18(31-2)19(13-15)32-3/h5-9,11,13-14,25H,4,10,12H2,1-3H3
4.3 InChlKey
XBYNAALWKITAPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CCC4=CC(=C(C=C4)OC)OC
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
