3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
-2.5538 2.1510 0.8261 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6089 -3.0691 0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0799 1.1330 1.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6973 3.5572 1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5756 1.4995 -0.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 -0.7251 -0.5083 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3107 1.5320 -0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 1.9051 -0.7281 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7730 -0.9460 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 -0.4595 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 0.3380 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 1.3962 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1832 0.8546 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6032 0.3135 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 0.3340 -2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4093 -2.0537 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8084 -0.6915 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -1.2354 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 0.5448 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 1.8402 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0841 0.5972 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 2.6818 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4001 -3.1217 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7652 -1.7912 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 -0.5659 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 2.8987 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 0.9058 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4192 -2.6091 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7754 -1.2691 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6250 -3.3064 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7978 -2.6392 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4042 -1.6808 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7391 -1.3444 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 1.2942 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4246 0.1512 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 -0.5723 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 1.1463 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2230 -2.2601 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4585 -2.1528 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9088 0.2781 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6873 -0.8364 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 -0.2863 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 0.6134 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -0.2053 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 3.5054 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3353 -4.1165 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 -3.0066 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7049 -1.8057 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9521 -1.6298 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 2.5292 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 3.9057 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3091 2.7164 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 -3.1541 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7011 -0.7709 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 -4.3737 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7318 -3.1890 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
5 27 2 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 50 1 0 0 0 0
8 21 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 2 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 23 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 25 1 0 0 0 0
18 28 2 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 26 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 51 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 31 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide
4.2 InChl
InChI=1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27)
4.3 InChlKey
LTZVLHHIAUKGBP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCCNS(=O)(=O)C2=CC3=C(C=C2)C4=C(C3)C5=CC=CC=C5C(=O)N4
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
