3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
-5.6814 1.0573 2.0943 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 2.0454 3.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 2.9269 -0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 -1.5423 1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4452 -0.6638 -1.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 -0.9340 -2.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8071 1.2017 -0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 -3.5390 1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 5.0969 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8035 -1.2505 0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3752 -2.6071 -0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 1.5559 0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 1.7322 1.8704 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8773 1.6407 2.1500 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5478 0.3249 2.4465 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8217 2.9144 1.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0888 -0.3489 1.1616 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5883 0.4762 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6832 0.5683 3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9752 -0.7149 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7126 2.9479 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -1.5158 -0.9856 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4847 -2.0369 -1.9717 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4176 1.8036 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 -2.6104 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 3.9763 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -3.0072 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 3.5303 -2.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 0.3362 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 2.5669 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1645 4.6471 -3.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 -2.8986 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 -0.0331 -3.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8897 -0.6993 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 0.1287 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 4.1973 -4.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 -3.8509 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5986 -1.8624 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 -2.9267 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0475 -3.8701 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5168 -1.0275 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 -2.0180 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7831 -4.9358 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8381 -0.7818 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 2.3921 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8923 -0.3853 2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 3.8273 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 0.3189 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4832 -0.0237 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 -0.2717 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 0.6568 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 1.2101 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1504 -0.3697 3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 1.0659 4.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2438 -1.3405 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 0.1905 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9921 2.9216 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 3.8827 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 -2.5903 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 -3.3829 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0813 -1.2472 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 -3.8680 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 2.6766 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 3.2108 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3808 2.8717 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5438 2.2362 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 3.5157 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 5.5203 -3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 4.9720 -2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 -2.0540 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 -0.5224 -3.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 0.7660 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 0.5070 -3.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8627 -0.6545 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 5.0118 -5.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0569 3.9002 -5.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 3.3463 -4.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 -4.6141 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 -3.5145 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3833 -2.4359 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4756 -2.9135 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4035 -4.4841 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 -5.6406 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4288 -5.5148 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7258 0.2869 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8367 -1.3461 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7974 -0.9404 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 61 1 0 0 0 0
6 23 1 0 0 0 0
6 33 1 0 0 0 0
7 24 2 0 0 0 0
8 25 2 0 0 0 0
9 26 2 0 0 0 0
10 41 1 0 0 0 0
10 44 1 0 0 0 0
11 22 1 0 0 0 0
11 25 1 0 0 0 0
11 60 1 0 0 0 0
12 24 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 23 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
26 28 1 0 0 0 0
27 32 2 0 0 0 0
27 62 1 0 0 0 0
28 31 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 34 1 0 0 0 0
29 35 2 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 36 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 37 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 38 2 0 0 0 0
34 74 1 0 0 0 0
35 41 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 40 2 0 0 0 0
37 78 1 0 0 0 0
38 39 1 0 0 0 0
38 42 1 0 0 0 0
39 40 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
40 43 1 0 0 0 0
41 42 2 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
43 84 1 0 0 0 0
44 85 1 0 0 0 0
44 86 1 0 0 0 0
44 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3S,5S,6S,16E,18E,20R,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] butanoate
4.2 InChl
InChI=1S/C32H43ClN2O9/c1-8-10-27(37)43-25-16-26(36)35(5)21-14-20(15-22(40-6)28(21)33)13-18(2)11-9-12-24(41-7)32(39)17-23(42-30(38)34-32)19(3)29-31(25,4)44-29/h9,11-12,14-15,19,23-25,29,39H,8,10,13,16-17H2,1-7H3,(H,34,38)/b12-9+,18-11+/t19-,23+,24-,25+,29+,31+,32+/m1/s1
4.3 InChlKey
WLKHTIAFMSHJLG-BYXOJEECSA-N
4.4 Canonical SMILES
CCCC(=O)OC1CC(=O)N(C2=C(C(=CC(=C2)CC(=CC=CC(C3(CC(C(C4C1(O4)C)C)OC(=O)N3)O)OC)C)OC)Cl)C
4.5 lsomeric SMILES
CCCC(=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
4.6 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
