3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-2.6882 -2.6802 -0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0768 -2.4367 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4325 0.0595 -0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -2.7437 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 1.0593 -1.9213 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3564 -1.6210 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0740 2.6932 -0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 3.5533 0.2490 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.8975 -0.5083 0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 -0.0977 -0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 0.9281 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 1.0766 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0177 2.1321 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9324 2.4222 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 3.3243 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2790 -0.3268 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0818 -0.0395 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0965 -1.3983 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4590 -1.2589 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 4.8038 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9487 -3.3332 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2047 -1.6652 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2774 -1.5554 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 -0.5864 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 -1.3893 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 -0.6459 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1835 0.2475 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4350 -1.0804 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 -2.3716 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 -2.2941 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6628 0.5058 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0134 -0.3095 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0899 1.6996 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4310 3.8368 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 1.8898 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5078 2.4212 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7245 2.5634 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 2.4037 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1127 3.1476 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1611 4.2036 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 5.6533 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0029 4.8029 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5252 4.9835 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 0.3478 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9120 -3.7910 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0913 -4.1231 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 -0.0218 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -3.0734 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0335 -2.9208 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4717 0.8245 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4579 -0.2473 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9412 0.2572 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2621 -1.3744 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3529 -0.0707 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0222 2.1116 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2592 1.3958 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 4.5643 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3431 4.2937 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5692 3.5674 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 32 1 0 0 0 0
4 22 2 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
9 44 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 26 2 0 0 0 0
23 29 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
26 47 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 33 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-methoxyethyl)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-1,3-dioxoisoindole-5-carboxamide
4.2 InChl
InChI=1S/C24H25N3O7/c1-26-7-6-14-17(11-26)19(32-3)21-20(33-12-34-21)18(14)25-22(28)13-4-5-15-16(10-13)24(30)27(23(15)29)8-9-31-2/h4-5,10H,6-9,11-12H2,1-3H3,(H,25,28)
4.3 InChlKey
WJGKVGHLGJEQIK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=C(C1)C(=C3C(=C2NC(=O)C4=CC5=C(C=C4)C(=O)N(C5=O)CCOC)OCO3)OC
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
