3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
-0.6933 2.1512 2.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 -3.5071 0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 -3.3181 -0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4848 0.4778 0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2955 -2.1434 -0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 2.9800 0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 -1.3801 0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1597 -3.3141 0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 4.9375 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 3.4792 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9913 5.0509 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 2.8064 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 4.3701 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 1.9694 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 0.5798 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 -0.0966 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 -0.0688 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 -1.4208 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4807 -2.1262 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 0.5250 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -1.9999 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 -2.1032 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1810 -1.3096 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 -0.1565 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1856 -1.4689 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1371 -2.3098 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5872 0.0148 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9546 0.2666 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5012 -2.0963 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8919 -0.7711 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4164 1.6670 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8735 1.1979 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0070 -2.8832 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 5.5179 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 5.3655 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0263 3.4184 -2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 2.9391 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8664 4.5815 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9909 6.1056 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 1.7520 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 3.2620 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3156 4.4238 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1660 4.8880 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 0.4181 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 1.5519 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 -3.1297 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 0.8370 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2196 -2.9064 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9489 -0.5572 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4237 1.8838 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7610 2.3889 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4251 1.8232 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8558 1.6422 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9480 0.5255 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 2.0006 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8675 -3.3578 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3693 -2.2189 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 -3.6637 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 8 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 32 1 0 0 0 0
5 25 1 0 0 0 0
5 33 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-2-(5-methyl-1,2-benzoxazol-3-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
4.2 InChl
InChI=1S/C25H25N3O5/c1-15-7-8-20-18(11-15)23(26-33-20)28-14-19(24(29)27-9-5-4-6-10-27)16-12-21(31-2)22(32-3)13-17(16)25(28)30/h7-8,11-14H,4-6,9-10H2,1-3H3
4.3 InChlKey
QRMYHYZQUGJBBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)ON=C2N3C=C(C4=CC(=C(C=C4C3=O)OC)OC)C(=O)N5CCCCC5
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
