3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
3.5376 -1.4103 0.9697 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 2.1689 0.1913 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 -1.3144 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -0.0239 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5242 -1.7037 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 -0.1132 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -2.1450 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0373 1.2102 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 -1.2826 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 0.9789 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 -0.5315 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9021 2.2571 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 -0.0951 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0618 -0.0863 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 0.3094 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 0.3271 1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 0.7228 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 0.7316 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5693 -1.2939 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4954 -2.7946 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 -3.1920 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 -1.7688 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 1.3504 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8844 -1.6607 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1615 0.9365 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5611 -0.2012 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 3.2414 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2400 -0.3723 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9745 0.3079 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3280 0.3388 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0653 1.0378 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2511 1.0545 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 22 1 0 0 0 0
2 10 2 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
7 21 1 0 0 0 0
8 12 2 0 0 0 0
8 23 1 0 0 0 0
9 11 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-3-phenylprop-2-enyl]-1H-pyrrolo[2,3-c]pyridine
4.2 InChl
InChI=1S/C16H14N2/c1-2-5-13(6-3-1)7-4-8-14-11-18-16-12-17-10-9-15(14)16/h1-7,9-12,18H,8H2/b7-4+
4.3 InChlKey
AHLKWTGULMWUCW-QPJJXVBHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CCC2=CNC3=C2C=CN=C3
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/CC2=CNC3=C2C=CN=C3
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
