3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 78 0 1 0 0 0 0 0999 V2000
1.9669 -3.7250 1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -3.4052 -0.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 0.5010 2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2141 2.0760 2.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4025 3.0395 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4728 -1.4652 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7884 1.0983 -0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5990 -0.7513 0.3907 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 -1.1720 -2.8753 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 -0.5828 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0468 -1.0300 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8965 0.3382 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 0.4916 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 -1.1355 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -1.4060 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0488 -2.2215 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9923 -2.0436 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 -0.6904 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 -2.6612 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 -3.0356 1.4161 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9084 0.2772 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 0.1764 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 0.7178 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3880 2.3480 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 -3.0091 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8440 -2.9646 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -1.3611 1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 -2.5454 -2.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 -2.1519 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 1.6402 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0373 0.7957 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 -3.9177 2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 -2.0676 -3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5537 2.6426 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8228 3.3052 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5765 2.1386 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8636 1.7193 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1541 3.8945 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4230 4.5569 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5887 4.8516 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 3.2359 2.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5217 3.4983 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -1.1648 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 0.0105 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4918 -1.4717 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0681 -1.4285 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 1.0083 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8191 -0.2551 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5354 0.7463 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 0.8728 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 -2.1479 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 -3.6473 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 -0.7383 2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -3.2619 -3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 -2.1332 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2894 0.4898 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -4.8585 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7210 -4.1851 3.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1176 -3.4353 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4727 -2.4152 -4.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0276 1.9144 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9080 3.1120 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7148 2.0676 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0636 4.1231 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9815 5.3035 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0561 5.8262 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 3.1678 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 4.1288 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0996 3.3230 3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0671 4.2069 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2151 2.6826 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2085 4.0484 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 19 2 0 0 0 0
3 22 2 0 0 0 0
4 30 1 0 0 0 0
4 41 1 0 0 0 0
5 36 1 0 0 0 0
5 42 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 18 2 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
17 28 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 32 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
23 30 1 0 0 0 0
24 34 2 0 0 0 0
24 35 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 33 2 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 36 2 0 0 0 0
31 37 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
34 38 1 0 0 0 0
34 61 1 0 0 0 0
35 39 2 0 0 0 0
35 62 1 0 0 0 0
36 37 1 0 0 0 0
37 63 1 0 0 0 0
38 40 2 0 0 0 0
38 64 1 0 0 0 0
39 40 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
41 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
42 70 1 0 0 0 0
42 71 1 0 0 0 0
42 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
16,17-dimethoxy-5-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
4.2 InChl
InChI=1S/C33H30N4O5/c1-20(32(38)36-17-15-35(16-18-36)21-7-5-4-6-8-21)42-22-9-11-26-25(19-22)23-13-14-34-29-24-10-12-27(40-2)31(41-3)28(24)33(39)37(26)30(23)29/h4-14,19-20H,15-18H2,1-3H3/t20-/m0/s1
4.3 InChlKey
KYRAEWBZDPEQCJ-FQEVSTJZSA-N
4.4 Canonical SMILES
C[C@@H](C(=O)N1CCN(CC1)C2=CC=CC=C2)OC3=CC4=C(C=C3)N5C6=C4C=CN=C6C7=C(C5=O)C(=C(C=C7)OC)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
