3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
3.8975 -3.6885 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2148 -2.0340 1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 -0.5769 2.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6901 1.9688 -2.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8972 1.7748 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2172 -1.5534 -0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 1.2509 0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3898 1.7769 0.1442 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 -1.1022 -0.1437 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 -0.4861 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 -1.2641 -0.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0727 -1.5115 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 -2.8275 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9880 -2.6891 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 0.8129 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6688 1.9849 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 -3.7117 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 -2.9053 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9232 3.0985 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 1.9286 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 2.5449 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -1.2321 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 -5.1680 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 -3.2925 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 3.4657 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 -2.4694 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6866 1.9848 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 4.5316 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 3.0445 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3793 -2.8531 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1588 -1.7669 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 3.9241 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1512 -0.6919 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7634 1.7527 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1835 3.1656 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6069 0.7126 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8173 -4.2703 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6297 -1.6020 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9288 5.4058 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1927 1.8884 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0002 -4.9631 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5277 3.6827 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9718 -2.0963 2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2108 4.0562 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 -0.9010 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 1.0782 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5680 2.7866 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 -5.6349 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 -5.3568 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2588 -5.6740 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 -4.3591 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 4.5220 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2796 1.1629 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3978 2.9328 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 5.0930 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3680 4.6859 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 4.9603 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 -4.5178 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 0.9504 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 0.8822 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7748 -4.2996 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 -4.8392 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1485 -2.5612 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9477 -0.9770 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9642 -1.1337 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 5.8347 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 5.6563 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 5.9004 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3470 -5.9904 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7420 -4.4470 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0598 -5.0057 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9858 3.7594 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3562 -2.4987 3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3526 -1.1038 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8200 -2.7665 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6697 1.9171 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2217 4.4378 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7867 3.9924 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 58 1 0 0 0 0
2 22 1 0 0 0 0
2 43 1 0 0 0 0
3 22 2 0 0 0 0
4 40 1 0 0 0 0
4 76 1 0 0 0 0
5 40 2 0 0 0 0
6 12 2 0 0 0 0
6 18 1 0 0 0 0
7 15 1 0 0 0 0
7 21 2 0 0 0 0
8 29 1 0 0 0 0
8 34 1 0 0 0 0
8 59 1 0 0 0 0
9 26 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 27 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 52 1 0 0 0 0
26 30 1 0 0 0 0
27 40 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 37 1 0 0 0 0
31 33 1 0 0 0 0
31 38 1 0 0 0 0
32 35 2 0 0 0 0
32 39 1 0 0 0 0
33 36 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 42 1 0 0 0 0
36 60 1 0 0 0 0
37 41 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
42 44 2 0 0 0 0
42 72 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoic acid
4.2 InChl
InChI=1S/C35H34N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,31,36,42H,1,9-11H2,2-7H3,(H,40,41)/t31-/m1/s1
4.3 InChlKey
BNIWDPZVJGJGSV-WJOKGBTCSA-N
4.4 Canonical SMILES
CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C
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
