3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-1.2451 -0.5694 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 -1.3616 -0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 -0.4313 1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 -0.6265 -0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 2.3653 -0.1849 N 0 0 2 0 0 0 0 0 0 0 0 0
2.6777 -1.5713 -1.0937 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 -0.1769 -2.5699 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 -1.2914 -2.3843 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 -0.6053 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -0.4325 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 -1.8743 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 -1.6923 2.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9847 -2.1097 2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 1.3983 -0.9895 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4254 0.2009 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7535 0.9323 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 3.3171 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1816 1.5039 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 2.5715 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -0.0356 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3076 3.0990 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 1.0659 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 -0.4333 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1098 0.0982 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5864 -1.3592 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 -1.9820 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 0.2407 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0754 -0.2771 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 0.4415 2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1630 -1.7501 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 -2.7403 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 1.8988 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0092 -1.5123 3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 -2.4716 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 -3.1497 3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5753 -1.4702 3.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 3.8827 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 4.0435 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 3.2957 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 2.1146 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 3.7657 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 3.7027 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 2.4176 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 1.4836 2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6489 -2.3683 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5607 -1.0953 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6314 -2.3757 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3485 -2.1963 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 -2.4824 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-(1-cyclopentyltetrazol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
4.2 InChl
InChI=1S/C18H23N5O3/c1-22-8-7-11-9-13-16(26-10-25-13)17(24-2)14(11)15(22)18-19-20-21-23(18)12-5-3-4-6-12/h9,12,15H,3-8,10H2,1-2H3/t15-/m1/s1
4.3 InChlKey
HVLXXZUBUPSSFW-OAHLLOKOSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C(=C2[C@@H]1C4=NN=NN4C5CCCC5)OC)OCO3
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
