3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
3.3263 4.0478 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 2.1323 -1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 0.5975 -2.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0277 -1.2393 1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -3.0617 -0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3135 -1.0836 0.2384 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 1.6226 0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5102 -1.7852 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3074 0.9644 0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 -1.5727 0.1525 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8517 -2.7860 -0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5682 -0.5130 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 -1.8248 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 0.8141 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 -2.3428 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 1.6116 0.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6199 1.7372 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 -2.9966 -1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1534 3.0830 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6133 3.0604 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3674 -2.8312 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 3.8184 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 -3.3487 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 2.9250 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 1.3691 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9594 -3.0475 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5090 -2.4206 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0413 5.2985 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 3.2796 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -4.0156 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4806 2.2542 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2267 -3.3815 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -1.9598 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8926 2.6852 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5619 0.4170 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5273 1.5062 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 -0.8923 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -5.4897 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3890 4.0784 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7134 1.9977 -2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1436 -0.7346 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5500 -3.9139 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9995 1.2749 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 4.8012 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5976 0.5696 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0631 -4.7048 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 -1.3182 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0832 -3.7146 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 -2.1874 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 -0.8814 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 1.3388 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6914 -2.1130 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 -3.2196 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -3.8352 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0226 -3.8192 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7702 -2.9645 2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3189 -4.3818 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5584 5.5951 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 5.7593 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 5.7127 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 4.3222 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8740 -1.2200 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3008 -5.7804 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7253 -6.0702 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 -5.7914 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 4.6351 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4500 4.0969 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6322 2.5743 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 2.4005 -3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9796 0.9501 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9614 -1.4631 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8441 -0.5673 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1843 -3.6037 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2624 0.7387 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5673 2.2097 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3387 0.6851 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7764 4.2922 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6077 5.8226 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1730 4.8642 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7809 1.2988 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 0.4172 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4435 0.9907 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0882 -5.0522 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4845 -5.0156 -1.7660 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 41 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 13 1 0 0 0 0
10 47 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 48 1 0 0 0 0
12 14 2 0 0 0 0
13 21 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 17 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 51 1 0 0 0 0
17 19 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 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 55 1 0 0 0 0
21 56 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 57 1 0 0 0 0
24 29 2 0 0 0 0
26 30 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 31 1 0 0 0 0
29 61 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 42 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 43 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 44 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
41 45 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
42 46 2 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
44 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-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)-undecaene-3-carboxylate
4.2 InChl
InChI=1S/C37H38N4O5/c1-9-21-17(4)24-14-26-19(6)23(12-13-30(42)46-11-3)34(40-26)32-33(37(44)45-8)36(43)31-20(7)27(41-35(31)32)16-29-22(10-2)18(5)25(39-29)15-28(21)38-24/h9,14-16,19,23,33H,1,10-13H2,2-8H3/t19-,23-,33+/m0/s1
4.3 InChlKey
SIZCRUWVBXKQSH-VAHIBMBZSA-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)OCC)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
