3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-6.5199 -0.7574 0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0291 -1.9919 -0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3445 -0.9893 0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 2.5289 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8020 -1.4627 -0.7964 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5133 0.9030 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4246 -0.2001 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2257 0.3775 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 -1.3664 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0968 1.1864 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 2.2963 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8289 -0.3133 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2404 -2.6422 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4176 -1.5823 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6331 -2.7283 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 0.6227 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 3.0425 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3418 1.3655 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7039 0.8071 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 -0.4621 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 1.5633 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 -0.9903 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 1.0351 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2628 -0.2418 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 -1.6378 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6318 2.7721 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4542 0.5711 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 -3.5352 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4991 -1.6730 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 -0.4576 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1101 -3.7047 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5322 4.1259 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 2.4467 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 -1.0727 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 2.5589 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3238 -1.9827 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 1.6251 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 24 1 0 0 0 0
2 5 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 10 2 0 0 0 0
4 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 3 0 0 0
16 30 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[2-(9H-pyrido[3,4-b]indol-1-yl)ethenyl]phenyl] nitrite
4.2 InChl
InChI=1S/C19H13N3O2/c23-22-24-14-8-5-13(6-9-14)7-10-18-19-16(11-12-20-18)15-3-1-2-4-17(15)21-19/h1-12,21H
4.3 InChlKey
KRWNXUDFGCIDKG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C=CC4=CC=C(C=C4)ON=O
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
