3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-3.4903 -1.5245 -1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2620 0.9377 1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 -1.4110 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4577 -0.3601 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8311 -1.0459 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1933 2.0283 -0.1402 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 -0.6155 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3418 0.2338 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5484 0.4302 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 1.0947 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0825 -0.0061 -0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6167 0.2873 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0334 0.6984 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2064 -1.0426 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 -0.1699 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 2.4736 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2056 -1.0380 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9993 0.5670 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 -2.1089 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 2.8665 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -0.4888 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4733 -1.8063 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5766 -1.1885 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 1.1193 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 0.9971 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2022 0.5400 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2607 -1.8778 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1659 -1.5888 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 -1.7515 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 3.1989 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3586 1.5893 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 -3.1353 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 3.9184 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -1.0211 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9798 -0.2768 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2002 -2.6121 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7432 1.7298 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4763 0.2732 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 11 1 0 0 0 0
2 37 1 0 0 0 0
3 15 2 0 0 0 0
4 17 1 0 0 0 0
4 38 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 13 2 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 10 2 0 0 0 0
8 13 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 12 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
14 19 2 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one
4.2 InChl
InChI=1S/C16H16N2O4/c19-8-14(22)12(20)7-13(21)16-15-10(5-6-17-16)9-3-1-2-4-11(9)18-15/h1-6,12,14,18-20,22H,7-8H2/t12-,14+/m0/s1
4.3 InChlKey
RSEGMZMZRFXVDC-GXTWGEPZSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C(=O)CC(C(CO)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C(=O)C[C@@H]([C@@H](CO)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
