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
3.1405 4.4085 -1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 2.2851 1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4219 1.6076 -0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1190 -3.2298 1.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5462 -2.4311 2.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7982 -0.9528 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 1.6558 -0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9268 -1.9134 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 0.7370 0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 -1.2189 -0.7674 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3389 -2.4325 -1.3053 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9703 -0.2613 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 1.0775 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8510 -1.5735 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -2.1636 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 1.9847 -0.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7986 1.8832 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -2.4450 -2.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1476 3.2569 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 3.3688 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 -2.1944 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0188 3.8819 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 -3.2642 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 2.8958 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 1.9283 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 -3.0982 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 -2.6059 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 5.3316 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 3.1239 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3210 -4.1507 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2517 2.0043 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5113 -3.6395 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -2.2070 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5905 2.2988 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1023 0.0702 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0812 1.0626 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2423 -1.2631 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 -5.5714 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1544 3.6405 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6286 2.2748 2.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7818 -4.2747 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4205 0.6894 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6322 4.3321 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 -4.9084 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8079 -0.8204 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 -3.3863 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0001 -0.6752 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 -2.2511 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 1.7048 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 -2.5295 -3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7778 -1.5366 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6535 -3.2957 -3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8517 -1.4766 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 -3.0891 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3643 -4.2431 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 5.7760 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 5.8758 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 5.4908 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 4.1260 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1624 -1.7006 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 -5.6577 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8593 -6.2358 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 -5.9506 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4091 4.2673 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 3.5719 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5924 -3.5084 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0721 2.5585 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0405 1.2716 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 3.0021 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 -4.1852 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9770 0.0894 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0331 1.5657 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3159 0.1097 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4346 3.7586 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0289 5.3238 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 4.4623 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3883 -5.3480 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 -4.9988 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 25 1 0 0 0 0
2 40 1 0 0 0 0
3 25 2 0 0 0 0
4 27 1 0 0 0 0
4 66 1 0 0 0 0
5 27 2 0 0 0 0
6 12 1 0 0 0 0
6 15 2 0 0 0 0
7 17 2 0 0 0 0
7 24 1 0 0 0 0
8 26 1 0 0 0 0
8 33 2 0 0 0 0
9 31 2 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 45 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 46 1 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 21 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 28 1 0 0 0 0
23 26 2 0 0 0 0
23 55 1 0 0 0 0
24 29 2 0 0 0 0
26 30 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 38 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 41 1 0 0 0 0
33 37 1 0 0 0 0
34 36 2 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 42 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
39 43 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
41 44 2 0 0 0 0
41 70 1 0 0 0 0
42 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 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-[(3S,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-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/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31-/m0/s1
4.3 InChlKey
XACFZCRJEVBOKJ-BQRYGKNWSA-N
4.4 Canonical SMILES
CCC1=C(C2=CC3=NC(=CC4=NC(=C5[C@@H](C(=O)C6=C(C(=CC1=N2)N=C56)C)C(=O)OC)[C@H]([C@@H]4C)CCC(=O)O)C(=C3C=C)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
