3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
97100 0 1 0 0 0 0 0999 V2000
-1.0384 -4.6658 1.8823 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 1.6216 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 0.2807 0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3445 1.0494 2.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 4.2771 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 3.1311 -1.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 -2.7274 1.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3978 1.6381 3.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1991 0.4186 -1.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 4.9781 -1.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 -4.8746 1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6912 2.4987 1.2542 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 -2.9609 -0.3760 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1829 2.6699 -1.2587 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 0.4858 2.3773 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 0.7018 2.4777 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3106 -0.0147 1.6268 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8762 -0.3781 1.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5691 0.8295 1.3202 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0295 0.8446 3.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 -1.3153 2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3029 2.1859 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 -1.7682 1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 2.8598 0.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0829 2.6060 -1.1688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0714 -2.5674 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5322 1.7232 2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 0.6283 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 1.3124 -0.8294 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0636 1.1594 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0609 -3.2489 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 -3.1712 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 0.5186 -1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 0.6599 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 3.4651 -2.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4018 -2.9586 -1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 -3.9064 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3645 2.8358 -2.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 3.8298 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9096 -0.7577 -2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9629 -3.2431 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6813 -2.8263 -3.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -1.3243 -3.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 -4.2211 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 -3.8778 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 3.5887 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -0.5711 -4.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0350 4.8785 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7524 -6.2974 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 1.0174 3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 -0.2786 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 -0.5242 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 0.2075 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 -0.0268 4.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 1.6338 4.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 1.2053 3.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -1.1201 3.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 -1.8740 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 -1.9566 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 2.1065 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 2.8282 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9154 -1.6634 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3681 -2.2540 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3889 3.1805 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5808 2.9762 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4118 4.4697 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0493 1.2859 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7912 0.4994 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0250 -4.1050 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3584 -3.2300 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 -2.3235 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4703 0.2721 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4584 -0.4410 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9947 1.0539 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 1.3426 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6393 3.8631 -2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5485 2.5863 -3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9264 4.2409 -3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 -2.4664 -2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 3.8682 -2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7133 2.1974 -3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 2.6239 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 -1.4085 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 -3.3377 -3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1156 -3.1859 -4.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 -4.1079 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9121 3.0603 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3823 2.9678 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 -1.0998 -5.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 0.4306 -4.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 -0.4743 -3.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6599 5.4335 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6356 4.6611 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2062 5.5289 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 -6.6862 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7964 -6.7125 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 -6.6186 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 18 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 66 1 0 0 0 0
6 25 1 0 0 0 0
6 35 1 0 0 0 0
7 26 2 0 0 0 0
8 27 2 0 0 0 0
9 28 2 0 0 0 0
10 39 2 0 0 0 0
11 44 1 0 0 0 0
11 49 1 0 0 0 0
12 24 1 0 0 0 0
12 27 1 0 0 0 0
12 65 1 0 0 0 0
13 26 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 29 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
18 23 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 26 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
25 30 1 0 0 0 0
25 64 1 0 0 0 0
28 29 1 0 0 0 0
29 33 1 0 0 0 0
29 67 1 0 0 0 0
30 34 2 0 0 0 0
30 68 1 0 0 0 0
31 36 1 0 0 0 0
31 37 2 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 40 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 41 2 0 0 0 0
36 79 1 0 0 0 0
37 44 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 46 1 0 0 0 0
40 43 2 0 0 0 0
40 83 1 0 0 0 0
41 42 1 0 0 0 0
41 45 1 0 0 0 0
42 43 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
43 47 1 0 0 0 0
44 45 2 0 0 0 0
45 86 1 0 0 0 0
46 48 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
47 89 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
48 92 1 0 0 0 0
48 93 1 0 0 0 0
48 94 1 0 0 0 0
49 95 1 0 0 0 0
49 96 1 0 0 0 0
49 97 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3R,5S,6R,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(propanoyl)amino]propanoate
4.2 InChl
InChI=1S/C35H48ClN3O10/c1-10-28(40)38(6)21(4)32(42)48-27-17-29(41)39(7)23-15-22(16-24(45-8)30(23)36)14-19(2)12-11-13-26(46-9)35(44)18-25(47-33(43)37-35)20(3)31-34(27,5)49-31/h11-13,15-16,20-21,25-27,31,44H,10,14,17-18H2,1-9H3,(H,37,43)/b13-11+,19-12+/t20-,21+,25-,26+,27-,31-,34+,35+/m1/s1
4.3 InChlKey
BVXGVRDMHBYRCQ-JFUZFVKDSA-N
4.4 Canonical SMILES
CCC(=O)N(C)[C@@H](C)C(=O)O[C@@H]1CC(=O)N(C2=C(C(=CC(=C2)C/C(=C/C=C/[C@@H]([C@]3(C[C@H]([C@H]([C@@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)OC)Cl)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
