3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-0.7557 -4.4378 -1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4789 -5.5371 1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 4.1823 0.8552 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7780 -0.9284 -1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 -0.7755 -0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 0.6858 0.8030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 2.5026 1.3886 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 0.0272 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 1.3505 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 1.3232 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 -0.0163 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 -0.3034 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 2.3735 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -1.6589 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8197 1.9703 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 2.3179 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0132 -0.4128 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 -2.3360 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 -2.3094 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5879 1.9367 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 2.9702 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9340 0.5908 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 -3.6352 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 3.3699 1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 -4.2630 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 3.6795 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5821 -3.6259 2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 2.4469 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9551 -5.6413 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3836 1.7599 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2940 2.0242 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9655 0.6210 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8757 0.8852 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2116 0.1837 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0534 -1.3203 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6351 -1.7859 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3605 3.4160 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 3.3717 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2833 -1.4608 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 -1.8591 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 -1.7890 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3202 2.7004 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9349 0.3157 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 2.8665 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 4.3034 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 4.3844 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8381 4.1977 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 1.4997 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 -4.1239 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -6.4653 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 -5.8710 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4138 2.0922 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8172 2.5636 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 0.0785 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8446 0.6006 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3536 -2.2218 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0004 -1.5897 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8156 -0.5590 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 29 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 21 2 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 36 1 0 0 0 0
6 12 1 0 0 0 0
6 15 2 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 27 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
4.2 InChl
InChI=1S/C28H23N3O4/c1-33-19-9-6-17(7-10-19)12-13-29-28(32)23-15-21-20-4-2-3-5-22(20)30-27(21)26(31-23)18-8-11-24-25(14-18)35-16-34-24/h2-11,14-15,30H,12-13,16H2,1H3,(H,29,32)
4.3 InChlKey
ZBQQMNLETSILEK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCNC(=O)C2=NC(=C3C(=C2)C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6
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
