3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
6.7237 -1.4814 0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 2.9798 -1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -3.0294 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 1.7595 -0.5248 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 1.6511 -0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 1.1565 -1.2567 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4719 -0.1130 -1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 0.8374 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 -0.4227 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 -1.3703 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 -1.6665 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4418 -0.2582 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6895 1.1177 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4790 -1.1453 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6255 2.5332 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 1.6476 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 2.8922 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 -0.6280 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 2.5019 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9354 0.7474 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 1.0172 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2896 -0.8817 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 -1.7129 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1096 0.4844 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2512 -1.7009 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 -3.0211 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8592 0.1810 2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 -1.1982 2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4384 -2.8773 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 1.9346 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 -0.2864 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 0.0265 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -2.2369 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 -1.2298 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 -2.1136 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4827 -2.3991 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4222 2.7623 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3234 1.2957 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2539 -2.2036 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0959 2.7184 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 2.4326 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1284 3.9773 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2880 3.0332 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1070 2.8249 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 1.1343 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2278 -1.3384 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 -1.8305 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1353 1.1157 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9871 -3.1164 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4878 -3.8920 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 0.6010 3.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9963 -1.8470 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3467 -3.4067 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2143 -3.1960 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6511 -3.1615 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 29 1 0 0 0 0
2 15 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)propanamide
4.2 InChl
InChI=1S/C24H26N2O3/c1-28-17-7-8-20-19(14-17)18-3-2-4-21(24(18)26-20)25-23(27)10-6-15-5-9-22-16(13-15)11-12-29-22/h5,7-9,13-14,21,26H,2-4,6,10-12H2,1H3,(H,25,27)
4.3 InChlKey
YNBVGBKSCTYYGF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)NC3=C2CCCC3NC(=O)CCC4=CC5=C(C=C4)OCC5
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
