3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 93 0 0 0 0 0 0 0999 V2000
2.7656 -0.5895 -0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 4.0313 0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 1.9742 -4.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7086 4.1670 -2.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 2.5488 2.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8683 6.8240 3.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1867 -5.7801 2.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 -1.9259 0.1848 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3587 -4.0309 -0.5623 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3854 0.2180 1.2247 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 -2.2965 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6944 -2.2946 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8063 -0.8124 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 -3.7532 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1006 -3.7510 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 -0.4869 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 1.1961 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 0.7838 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 -1.3356 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 2.4288 2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 -1.7035 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 -1.2099 -3.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 -0.8788 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9753 -0.4957 -3.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -2.6172 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 0.6923 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 -2.9851 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2613 0.6119 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -3.4419 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2932 3.5512 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 1.7246 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3337 1.8880 -2.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6252 2.9235 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2191 3.0008 -1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 1.6125 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 -0.7015 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 0.2984 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 4.1857 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 -2.0336 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 5.4419 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -2.7775 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8032 -2.5484 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6354 5.0895 -3.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9711 5.6513 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 -4.0360 2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3035 -3.8069 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7002 -4.5507 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7926 -2.1626 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4717 -1.6379 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5532 -1.6404 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4132 -2.1726 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3844 -3.9678 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3523 -4.4222 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0051 -3.9644 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3156 -4.4206 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6154 -5.0118 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3528 0.2625 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 1.3392 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 2.7866 2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5738 2.2204 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 -0.5474 -4.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 -2.0570 -4.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 0.1160 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 -0.1768 -4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 -1.2225 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -2.9910 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -3.6354 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -4.4385 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1942 3.2472 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 3.8174 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5299 4.4446 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 0.1903 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 4.2626 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 3.3106 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 2.8560 -4.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 5.3912 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 6.3171 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 -2.3960 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2861 -1.9809 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 4.6316 -3.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 5.9460 -3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 5.4449 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 5.7689 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1653 4.8016 3.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 -4.6064 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1634 -4.2027 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 6.9186 3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6492 -6.1518 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 36 1 0 0 0 0
2 33 1 0 0 0 0
2 38 1 0 0 0 0
3 32 1 0 0 0 0
3 75 1 0 0 0 0
4 34 1 0 0 0 0
4 43 1 0 0 0 0
5 35 2 0 0 0 0
6 44 1 0 0 0 0
6 87 1 0 0 0 0
7 47 1 0 0 0 0
7 88 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 56 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 57 1 0 0 0 0
11 14 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 15 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 16 2 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 58 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 30 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
24 26 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 29 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 32 2 0 0 0 0
27 29 2 0 0 0 0
27 67 1 0 0 0 0
28 31 2 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 39 1 0 0 0 0
37 72 1 0 0 0 0
38 40 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
40 44 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
41 45 1 0 0 0 0
41 78 1 0 0 0 0
42 46 2 0 0 0 0
42 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
44 83 1 0 0 0 0
44 84 1 0 0 0 0
45 47 2 0 0 0 0
45 85 1 0 0 0 0
46 47 1 0 0 0 0
46 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxychromen-4-one
4.2 InChl
InChI=1S/C37H41N3O7/c1-3-26-21-29(37(39-26)40-16-14-38-15-17-40)25-7-4-6-23(20-25)8-13-28-33(44)36(45-2)35(46-19-5-18-41)32-30(43)22-31(47-34(28)32)24-9-11-27(42)12-10-24/h4,6-7,9-12,20-22,38-39,41-42,44H,3,5,8,13-19H2,1-2H3
4.3 InChlKey
WZQMDVBDFYENPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=C(N1)N2CCNCC2)C3=CC=CC(=C3)CCC4=C(C(=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)OCCCO)OC)O
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
