3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.3986 1.1857 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 -2.1221 -1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7327 0.0160 -0.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 -0.8177 -0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -0.0754 0.2394 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3107 0.1502 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3176 1.3767 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 2.6293 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0839 -1.0464 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4153 -0.5853 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7080 1.1509 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9374 2.3455 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 -0.2344 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1390 -0.8243 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5920 -0.5010 2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 1.9846 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 -0.8175 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 -2.3012 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2462 0.0236 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 1.4065 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5781 -2.9436 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 2.9622 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 3.4249 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 -2.0299 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1630 -1.2025 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2908 0.1181 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 -1.5175 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5507 3.1952 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 2.2111 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -1.8118 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5058 -0.3710 2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0606 0.4543 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 -1.2054 3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 3.0645 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4561 -2.7670 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1753 -2.5260 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 -0.3908 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9772 2.0455 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4759 -2.5339 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 -4.0238 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 -2.7749 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1344 -2.3114 -1.0535 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 42 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 30 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 28 1 0 0 0 0
12 29 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 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
4.2 InChl
InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1
4.3 InChlKey
NNYBQONXHNTVIJ-KRWDZBQOSA-N
4.4 Canonical SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O
4.5 lsomeric SMILES
CCC1=C2C(=CC=C1)C3=C(N2)[C@](OCC3)(CC)CC(=O)O
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
