3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 96 0 1 0 0 0 0 0999 V2000
1.5857 -2.5005 -0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 1.6245 -0.9366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0128 -1.1205 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 2.4431 0.8552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 0.2767 -3.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9597 -0.7173 -1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2827 -0.9724 1.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 1.7678 1.3525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 1.0334 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2587 2.7836 1.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 0.1180 -1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2322 -1.6583 -2.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2735 0.6837 1.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9644 -0.9948 -2.2377 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 -1.5517 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 -3.8950 0.8972 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2944 -2.5238 0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7840 0.8023 -0.7897 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7908 -0.1204 -2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2058 -4.2507 1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -1.5203 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -2.2562 -3.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2080 -2.3300 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 2.8024 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0237 1.6830 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 0.0138 2.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9790 1.1059 1.7203 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0548 -4.9710 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 4.2892 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2775 -1.4578 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 2.0123 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 -5.6269 2.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 1.5182 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2131 0.9533 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0263 -0.4787 3.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2301 5.1101 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 4.7022 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4644 0.9904 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0632 0.2409 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 1.5723 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5659 0.3152 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 -0.4343 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5986 0.9754 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4161 -0.3971 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6671 0.2686 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7416 1.1299 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8784 -0.2836 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9530 0.5775 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0214 -0.1291 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0851 -1.6032 -2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 -3.9085 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 -2.3133 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 0.1948 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 -4.2043 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 -3.5175 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 -3.2664 -3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 -1.7057 -3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1478 -2.3410 -3.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 -2.2477 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 -3.3965 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 -1.9660 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 2.5461 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 2.0908 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8334 2.5718 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 0.4255 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1254 1.9908 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 -5.9287 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6428 -4.6836 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 -5.1297 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 4.5269 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 -5.7494 2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 -6.4285 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -5.7566 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 -0.9781 3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2693 0.3450 4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4399 -1.2217 4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 4.9162 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 4.8765 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 6.1822 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 4.3976 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1230 4.2720 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2965 5.7905 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4069 -0.2999 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8077 1.5396 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8827 0.2060 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7612 0.3434 2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8269 -0.9886 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2737 -0.9230 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7013 1.6766 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8422 0.6981 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9937 -0.5272 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 0.6095 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0981 -1.0740 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 -2.0809 -3.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
4 24 1 0 0 0 0
4 33 1 0 0 0 0
5 19 2 0 0 0 0
6 21 2 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 33 2 0 0 0 0
10 40 2 0 0 0 0
11 45 1 0 0 0 0
11 92 1 0 0 0 0
12 50 2 0 0 0 0
13 27 1 0 0 0 0
13 40 1 0 0 0 0
13 83 1 0 0 0 0
14 47 1 0 0 0 0
14 50 1 0 0 0 0
14 93 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
16 51 1 0 0 0 0
17 30 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
18 53 1 0 0 0 0
20 32 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 29 1 0 0 0 0
24 31 1 0 0 0 0
24 62 1 0 0 0 0
25 34 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 35 1 0 0 0 0
26 65 1 0 0 0 0
27 33 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 36 1 0 0 0 0
29 37 1 0 0 0 0
29 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 41 1 0 0 0 0
38 84 1 0 0 0 0
39 42 2 0 0 0 0
39 85 1 0 0 0 0
40 43 1 0 0 0 0
41 44 2 0 0 0 0
41 86 1 0 0 0 0
42 44 1 0 0 0 0
42 87 1 0 0 0 0
43 45 2 0 0 0 0
43 46 1 0 0 0 0
44 88 1 0 0 0 0
45 47 1 0 0 0 0
46 48 2 0 0 0 0
46 89 1 0 0 0 0
47 49 2 0 0 0 0
48 49 1 0 0 0 0
48 90 1 0 0 0 0
49 91 1 0 0 0 0
50 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S,6S,7R,10S,15R)-15-benzyl-10-[(2S)-butan-2-yl]-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-3-propan-2-yl-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide
4.2 InChl
InChI=1S/C36H44N2O12/c1-8-20(4)29-34(45)47-21(5)26(38-31(42)23-15-12-16-24(27(23)40)37-18-39)32(43)49-28(19(2)3)33(44)48-25(17-22-13-10-9-11-14-22)30(41)36(6,7)35(46)50-29/h9-16,18-21,25-26,28-29,40H,8,17H2,1-7H3,(H,37,39)(H,38,42)/t20-,21+,25+,26-,28-,29-/m0/s1
4.3 InChlKey
OOROSWAVDCMMPU-DECDNERESA-N
4.4 Canonical SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)O[C@H](C(=O)O[C@@H](C(=O)C(C(=O)O1)(C)C)CC2=CC=CC=C2)C(C)C)NC(=O)C3=C(C(=CC=C3)NC=O)O)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
