3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-0.4551 -1.1860 -0.0216 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.3039 -1.0722 -0.0796 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4696 -2.3480 -0.8576 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 0.0547 -0.4904 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5096 0.1385 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 -2.4122 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 -2.2585 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 1.3970 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 -1.3489 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 1.6610 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1563 0.5693 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 -0.5127 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 -0.9537 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 2.4596 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 2.9577 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 -0.6898 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 3.7401 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 3.9903 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 -1.6942 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 -2.4920 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 -0.0696 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3948 0.2990 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 1.0063 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7424 -3.2732 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 -2.6263 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1988 -3.1591 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 -2.1968 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9128 0.9679 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3694 0.1590 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2376 -1.8388 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 -0.0934 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5889 -0.8370 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 2.2921 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 3.1683 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 -0.0467 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6314 4.5388 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 4.9847 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7604 -1.8488 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 -3.2986 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
4.2 InChl
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
4.3 InChlKey
RONZAEMNMFQXRA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
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
