3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-1.9142 2.0134 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7206 1.5922 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7390 -0.5909 -0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 -1.4445 0.8105 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8387 0.6192 -1.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 0.5174 -2.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 1.0529 -2.3096 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9196 0.9882 -2.9364 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 -0.2362 0.3387 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6321 -0.3902 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 -2.6711 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 -1.6739 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 -2.9130 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 0.2955 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 0.7590 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 -1.8005 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6351 -1.5354 2.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 0.5942 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 -0.6505 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 0.5462 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9461 0.8338 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -0.6216 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 1.6411 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3447 -1.8137 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 -0.6947 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 2.6568 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0952 1.5683 1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 2.9088 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 0.4004 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 -1.9515 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 0.5485 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6731 -3.5406 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2510 -2.6115 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 -3.2819 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7467 -3.6954 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1070 -2.7753 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 -0.6726 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1941 -2.4223 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 -1.5773 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4574 1.0590 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5882 1.1452 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3502 -2.7191 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3669 -1.8019 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 -1.5985 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 3.5489 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 2.0045 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 2.9665 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 2.4112 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3987 3.3262 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 3.6754 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 2.7348 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 0.3432 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4035 -1.0726 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 -2.8311 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4006 -2.0682 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 8 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 30 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 29 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
4.2 InChl
InChI=1S/C22H25N5O3/c1-5-14-8-6-7-13(2)18(14)27-22(23-24-25-27)19-17-15(9-10-26(19)3)11-16-20(21(17)28-4)30-12-29-16/h6-8,11,19H,5,9-10,12H2,1-4H3/t19-/m1/s1
4.3 InChlKey
YYMYDZIGDHYPCA-LJQANCHMSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N2C(=NN=N2)[C@H]3C4=C(C5=C(C=C4CCN3C)OCO5)OC)C
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
