3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 1 0 0 0 0 0999 V2000
-0.4582 -1.0870 0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 -3.0967 0.1273 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -2.6207 -1.5634 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6664 -0.8801 1.1184 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6458 0.0562 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 -2.3463 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 -0.1426 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 1.4026 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 1.8866 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 1.2438 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2764 -2.3118 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 -0.3559 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 2.3040 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7867 -0.5715 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 2.1185 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 0.5506 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3152 1.8788 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 0.3108 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 1.6607 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 -0.4801 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 -2.4802 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 -2.7709 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 1.7654 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1076 2.9719 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 -1.3874 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 3.3461 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9984 -1.6272 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 3.1805 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 0.2149 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9608 2.5826 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 -0.0655 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5048 2.3540 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7804 -3.5094 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -1.9399 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 11 2 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 12 2 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 2 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
4.2 InChl
InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)
4.3 InChlKey
WHWZLSFABNNENI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)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
