3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 60 0 1 0 0 0 0 0999 V2000
-3.7498 -0.4891 1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 -0.1239 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 -1.2465 -1.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6130 -0.0108 -0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -1.1652 2.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 -4.4243 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2303 2.6622 0.4101 N 0 0 1 0 0 0 0 0 0 0 0 0
0.6999 -3.0576 1.3105 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 -2.1167 -1.5077 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 1.3084 -0.1941 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8167 0.2464 0.6148 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5472 1.2055 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 0.9891 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 0.3937 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 0.9497 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4525 2.8568 1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 1.6984 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 -1.1801 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 2.8335 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4041 0.0574 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0095 3.8119 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -0.0305 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 1.1546 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8379 1.4055 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 -2.1284 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4893 0.2671 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 -1.7610 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 -0.2956 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 0.8106 -1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 0.4038 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 -3.3627 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 -0.6039 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5034 -1.0585 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 0.5374 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 0.3616 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3885 2.0916 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1436 2.0910 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 3.8024 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 2.7532 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 3.7757 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 3.7945 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 4.7540 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 3.8725 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 -0.6238 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9522 1.5724 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 1.9586 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2337 0.9615 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2405 -3.7121 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6661 -0.0288 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4599 -1.6581 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -2.9657 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 -1.3102 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1503 -0.8114 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8508 -1.9975 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 32 1 0 0 0 0
2 26 1 0 0 0 0
2 32 1 0 0 0 0
3 28 1 0 0 0 0
3 33 1 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 27 2 0 0 0 0
6 31 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 27 1 0 0 0 0
8 31 1 0 0 0 0
8 48 1 0 0 0 0
9 25 1 0 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 22 2 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 24 2 0 0 0 0
18 25 2 0 0 0 0
18 27 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 26 2 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 28 1 0 0 0 0
22 44 1 0 0 0 0
23 29 2 0 0 0 0
23 45 1 0 0 0 0
24 30 1 0 0 0 0
24 46 1 0 0 0 0
25 31 1 0 0 0 0
26 29 1 0 0 0 0
28 30 2 0 0 0 0
29 47 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-4-[(7R,8S)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-yl]pyrrole-2,5-dione
4.2 InChl
InChI=1S/C24H21N3O6/c1-27-5-4-11-6-15-16(32-9-31-15)7-13(11)24(27)8-12-2-3-14-21(33-10-30-14)17(12)19(24)18-20(25)23(29)26-22(18)28/h2-3,6-7,19H,4-5,8-10H2,1H3,(H3,25,26,28,29)/t19-,24-/m0/s1
4.3 InChlKey
SPJFMVFHRMKUFD-CYFREDJKSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C=C2C14CC5=C(C4C6=C(C(=O)NC6=O)N)C7=C(C=C5)OCO7)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C=C2[C@]14CC5=C([C@H]4C6=C(C(=O)NC6=O)N)C7=C(C=C5)OCO7)OCO3
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
