3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
0.8786 -2.0465 2.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 -0.7328 -2.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 2.1323 0.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 3.3464 -1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 -1.5690 -1.3238 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1333 0.0757 -1.6164 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 -1.5631 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 -1.0959 1.8298 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 -2.5614 -0.2617 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7322 -2.8913 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 -1.7345 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 -1.0312 -2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1876 -0.8930 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 -1.2640 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4143 -2.0046 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -1.2682 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1519 -0.1256 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 -1.7719 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 -1.6879 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 0.6075 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8966 -0.9627 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 0.1666 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2819 0.1750 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 1.0090 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0918 1.1769 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9777 1.6072 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 1.9649 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 2.3952 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 2.5742 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 3.2355 1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 4.7372 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2974 -3.4950 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 -3.2387 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 -3.7177 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 -1.7447 -3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4026 -0.0765 -2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 0.8301 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 -2.8391 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 -1.2097 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 -2.5662 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5568 1.4873 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 -1.2857 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1117 0.7148 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8081 0.6719 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 0.7119 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0264 1.4746 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 2.8657 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3281 3.6331 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 4.0358 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 2.8813 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7269 5.0478 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 4.9649 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 5.3016 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 27 1 0 0 0 0
3 30 1 0 0 0 0
4 29 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 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
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R)-6-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
4.2 InChl
InChI=1S/C23H22N4O4/c1-30-20-8-7-14(9-21(20)31-2)11-24-27-13-22(28)26-12-18-16(10-19(26)23(27)29)15-5-3-4-6-17(15)25-18/h3-9,11,19,25H,10,12-13H2,1-2H3/b24-11-/t19-/m1/s1
4.3 InChlKey
LOEJVNJEUIDEDU-BGMKMGARSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)/C=N\N2CC(=O)N3CC4=C(C[C@@H]3C2=O)C5=CC=CC=C5N4)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
