3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 97 0 1 0 0 0 0 0999 V2000
-5.5886 0.4377 -2.4902 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9562 -0.9313 -3.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 -2.5117 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 1.9237 -1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5106 0.3370 1.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 0.6251 2.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8291 -0.7104 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 3.6669 -0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 -4.6258 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1127 -6.4500 1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 2.5028 -0.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6401 2.5170 1.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 -0.5896 -1.3551 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8079 -4.3471 1.8233 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 -0.8814 -2.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8914 -0.8559 -2.5660 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6758 0.4297 -2.5357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7071 -2.1451 -1.9193 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2264 0.7360 -1.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6991 0.4240 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8208 0.3309 -3.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1139 0.9575 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 -2.0302 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 1.4114 1.2327 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6607 1.7795 2.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4563 -1.0339 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3286 2.7476 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 -3.6620 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 -3.6282 1.4010 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7865 2.9501 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 0.5674 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 -1.3218 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 -4.1919 2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 2.9603 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 -0.4637 2.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7449 1.3443 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 0.9796 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 -3.5516 2.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 4.1123 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -5.7309 1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3690 2.4470 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6464 3.2240 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 4.2452 1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3078 2.0814 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6572 2.8102 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2352 -6.3457 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 5.5217 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6552 1.9381 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -1.7373 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 1.2933 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 -2.9509 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 -0.0853 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 0.4361 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 1.2721 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 0.6931 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 0.0915 -4.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3727 1.2729 -3.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5294 -0.4580 -3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 1.7485 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 0.0361 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 -3.0022 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0632 -1.7340 -3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 2.0838 3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8749 3.1057 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1762 0.7423 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2495 -2.5785 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 3.8598 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4724 -1.6552 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0553 -2.2769 -2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5351 -0.7527 -3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4689 -3.5567 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 -5.1940 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 -4.2354 3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 2.0658 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0757 -1.1173 3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 -1.1009 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 -0.1919 3.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 1.1336 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7186 -4.1178 2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 -3.0779 3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 -2.7749 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 4.9421 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3798 3.7376 2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 2.5116 2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1484 3.6642 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 -5.9038 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 -6.2334 3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 -7.4174 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9125 5.3200 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 6.2596 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 5.9825 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5813 2.2915 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6393 2.2658 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6370 0.8446 -0.1862 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 65 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 40 2 0 0 0 0
11 44 1 0 0 0 0
11 48 1 0 0 0 0
12 24 1 0 0 0 0
12 27 1 0 0 0 0
12 64 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 40 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 49 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
18 23 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
25 30 1 0 0 0 0
25 63 1 0 0 0 0
28 29 1 0 0 0 0
29 33 1 0 0 0 0
29 66 1 0 0 0 0
30 34 2 0 0 0 0
30 67 1 0 0 0 0
31 36 1 0 0 0 0
31 37 2 0 0 0 0
32 68 1 0 0 0 0
32 69 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 39 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 41 2 0 0 0 0
36 78 1 0 0 0 0
37 44 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 43 2 0 0 0 0
39 82 1 0 0 0 0
40 46 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 83 1 0 0 0 0
42 84 1 0 0 0 0
43 47 1 0 0 0 0
44 45 2 0 0 0 0
45 85 1 0 0 0 0
46 86 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
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] (2S)-2-[acetyl(methyl)amino]propanoate
4.2 InChl
InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1
4.3 InChlKey
WKPWGQKGSOKKOO-RSFHAFMBSA-N
4.4 Canonical SMILES
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O
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
