3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
3.4816 -2.3370 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 -1.1150 -0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0753 0.8803 -0.2028 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0990 1.0455 -0.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2937 0.5015 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 2.5573 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 2.8264 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1843 1.5208 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 0.5298 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 -0.7795 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 -2.0380 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 -1.0218 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 1.2749 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 1.1417 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2130 -3.0290 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0251 -0.0228 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8931 -0.2368 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 -0.2526 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5211 -1.4459 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6235 0.8486 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3735 2.8257 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6428 3.1738 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 3.6668 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 3.0084 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0114 -0.5572 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 0.7214 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 -2.0502 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 -2.2434 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2068 2.0767 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 2.2274 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 0.7329 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 -3.8575 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 -3.4537 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 -0.2435 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 1.5494 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1729 0.6741 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -0.2673 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0102 -1.4202 2.4238 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9664 -2.3865 1.3646 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2984 -1.4477 0.6739 H 1 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 17 2 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
M ISO 3 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
3,3,3-trideuterio-N-[2-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]propanamide
4.2 InChl
InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/i1D3
4.3 InChlKey
YLXDSYKOBKBWJQ-FIBGUPNXSA-N
4.4 Canonical SMILES
CCC(=O)NCCC1CCC2=C1C3=C(C=C2)OCC3
4.5 lsomeric SMILES
[2H]C([2H])([2H])CC(=O)NCCC1CCC2=C1C3=C(C=C2)OCC3
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
