3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-1.9963 1.5366 -0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1132 -1.7004 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4590 0.5385 0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 -0.7847 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5157 0.2029 -0.3283 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0337 0.2777 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 1.4352 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 -0.6667 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 2.7636 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 -0.3189 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 1.0675 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 2.6036 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 -0.3310 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2920 -1.0479 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 -0.1246 -2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 1.7822 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7246 -0.4012 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 -2.5394 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -0.3167 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4584 1.0765 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 -3.1019 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5124 -1.9510 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9475 -0.6749 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -1.7072 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 3.4797 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 3.1469 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 0.3210 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -1.3085 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 2.4231 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9733 3.5250 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 -1.7571 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 -0.7305 -3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 0.9053 -3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 -0.1641 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2699 2.8684 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1371 -2.8807 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4117 -2.9440 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4180 -0.8317 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3875 1.6234 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 -2.8139 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -4.1957 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5140 -2.7533 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6880 -3.0183 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8240 -1.6904 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0895 -1.3867 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
4.2 InChl
InChI=1S/C18H23NO3/c1-4-12-7-6-8-13-14-9-10-22-18(5-2,11-15(20)21-3)17(14)19-16(12)13/h6-8,19H,4-5,9-11H2,1-3H3
4.3 InChlKey
CRRWJZHQYUTACF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)OC
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
