3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
2.0639 1.6297 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6411 -0.0599 -0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 0.5933 0.6235 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0502 -1.4741 0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 0.6575 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 -0.4864 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 1.9147 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 -0.6400 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 1.8769 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 0.3539 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2554 -0.9887 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 0.6115 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1549 1.0858 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4906 -1.6323 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -0.7187 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3950 0.4532 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 -0.8848 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 -0.5446 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 -0.6100 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 -0.3163 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 -0.4475 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8497 -0.1538 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3149 -0.2194 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 2.0059 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5331 2.7892 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2504 -1.5153 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -0.7668 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 2.7205 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 1.9799 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 -2.4194 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0434 2.1297 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7020 -1.3867 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9998 -1.1851 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6193 -2.6743 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2399 1.0138 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5303 -1.3562 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 -0.7849 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 -0.2612 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 -0.4988 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5359 0.0239 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1116 0.0888 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 23 1 0 0 0 0
2 41 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
4.2 InChl
InChI=1S/C19H18N2O2/c22-14-7-5-13(6-8-14)11-19(23)21-10-9-16-15-3-1-2-4-17(15)20-18(16)12-21/h1-8,20,22H,9-12H2
4.3 InChlKey
WFTJZQLEQGPZBC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)CC4=CC=C(C=C4)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
