3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-2.6799 -0.4472 -0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 -0.8140 1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4692 2.2176 1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6475 2.9848 -0.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9989 -1.5096 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9552 -0.5629 -3.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 -2.9627 0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0987 0.2460 -1.0446 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 -1.8515 0.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1784 -0.7957 1.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1372 -0.0138 0.5004 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6201 1.4169 0.6674 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6136 -2.3902 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 1.9117 -0.7597 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0762 0.6648 -1.4787 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1248 0.3444 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 0.0173 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 -1.2333 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 -0.4079 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -1.1791 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -2.4802 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6591 -0.1456 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2041 0.9310 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4621 0.6294 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7015 -1.0678 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 1.6586 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 2.2495 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 2.5897 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 -1.3575 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -1.2724 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 1.5186 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 -3.0207 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9952 -3.0010 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 2.2488 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9886 0.5460 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 0.4458 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 -3.3815 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6940 -3.2551 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5026 -2.4183 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1297 0.4264 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0642 0.1718 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0450 1.4860 -3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 0.6196 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2903 -1.7514 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 1.9821 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9301 0.6458 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 3.1351 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7697 2.6788 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 2.9755 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 3.6048 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9691 -1.5695 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -0.5627 -4.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 47 1 0 0 0 0
4 14 1 0 0 0 0
4 48 1 0 0 0 0
5 22 1 0 0 0 0
5 51 1 0 0 0 0
6 24 1 0 0 0 0
6 52 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 37 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 24 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
18 25 2 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C20H24N2O6/c23-8-16-18(25)19(26)20(9-24,28-16)27-11-5-13-12-2-1-3-14-17(12)10(6-21-14)4-15(13)22-7-11/h1-3,5-6,13,15-16,18-19,21-26H,4,7-9H2/t13-,15-,16?,18?,19?,20?/m1/s1
4.3 InChlKey
LLCMSGOHGDDZCI-LDWJEHLGSA-N
4.4 Canonical SMILES
C1[C@@H]2[C@H](C=C(CN2)OC3(C(C(C(O3)CO)O)O)CO)C4=C5C1=CNC5=CC=C4
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
