3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
-1.8375 -1.9056 -1.6337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 -3.5590 0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 3.1973 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 2.3418 1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0452 1.9027 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 -3.0216 0.9394 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -2.1982 -0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9474 -0.0146 -0.2144 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 -1.2112 -0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 0.3553 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9355 -1.5140 -0.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7509 0.7768 0.2128 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2025 -0.1848 -1.1612 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7813 -2.1850 0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4799 -0.0767 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 -1.4482 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 1.3582 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0417 0.6979 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2935 -1.9973 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5579 0.5167 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7337 -1.4115 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5214 -0.6061 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 2.8419 1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8394 -1.8885 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 -0.7432 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 1.7471 0.1748 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2488 3.1572 3.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 3.7730 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4709 -3.1510 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0294 -0.8294 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0163 2.4926 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 -3.2386 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -2.0923 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 3.4793 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 4.1863 -2.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9982 3.9646 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5322 -3.5117 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 1.5859 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0078 -0.6576 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -2.1538 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 1.2593 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 0.7484 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7928 0.9645 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6006 1.3103 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8590 -1.0115 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9903 -2.4746 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4735 -0.2399 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7292 -1.2228 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3085 1.6897 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 -1.1010 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5641 -3.5997 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 3.0012 3.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 2.5262 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 4.1940 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 3.5604 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 4.8219 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8137 3.6953 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 -4.0607 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 0.0574 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1410 2.2008 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2715 -4.2418 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 3.7882 -3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3207 5.2548 -2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 4.0657 -3.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 3.6146 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 5.0604 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 3.6525 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6154 -3.4088 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1742 -4.1255 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3668 -3.9907 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 14 1 0 0 0 0
2 51 1 0 0 0 0
3 4 1 0 0 0 0
3 23 1 0 0 0 0
4 26 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 33 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
16 24 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
26 31 1 0 0 0 0
26 49 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 32 2 0 0 0 0
29 58 1 0 0 0 0
30 33 2 0 0 0 0
30 59 1 0 0 0 0
31 34 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
4.2 InChl
InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1
4.3 InChlKey
LRXYHMMJJCTUMY-GWXUGYLUSA-N
4.4 Canonical SMILES
CC(=CC1N2C3=C(C=CC(=C3)OC)C4=C2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4O)O)C
4.5 lsomeric SMILES
CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)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
