3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.9607 0.8731 -0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6166 -2.5348 1.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -0.8271 1.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 -0.6046 -0.7900 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1033 -0.1049 -0.9230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6854 0.1879 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 1.3231 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 2.3820 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 1.2155 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 -0.0031 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 2.2323 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 -1.4701 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 -0.0364 -2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 -0.4423 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1557 2.0322 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2802 -1.7400 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 0.3852 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 -1.5396 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 1.6037 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 -2.9321 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 2.2518 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 3.3818 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 -1.4969 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2766 2.8630 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3498 2.5533 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6045 -1.6617 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 -2.2820 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9580 0.9186 -2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 -0.8317 -2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3623 -0.1263 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 2.9848 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 -1.8633 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 -1.7392 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8825 0.0850 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 2.2300 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 -2.8489 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2798 -3.8617 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8778 -3.0115 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 -2.6085 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 18 1 0 0 0 0
2 39 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 14 2 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(8-ethyl-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
4.2 InChl
InChI=1S/C16H19NO3/c1-3-10-5-4-6-11-12-7-8-20-16(2,9-13(18)19)15(12)17-14(10)11/h4-6,17H,3,7-9H2,1-2H3,(H,18,19)
4.3 InChlKey
FCSFORLYLNCXPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(C)CC(=O)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
