3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
115117 0 1 0 0 0 0 0999 V2000
1.0631 -0.8350 -1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 2.0104 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4012 4.1208 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 -1.0336 0.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 -1.3796 -1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8656 -3.2144 1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 2.0222 0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 -3.7513 3.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0989 -0.8980 1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 0.9439 -0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6409 -2.7976 -0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 0.4749 -2.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2937 -0.0342 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4160 1.8118 1.7187 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8652 2.0773 -1.1902 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0189 1.2579 -2.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4572 3.5662 -0.9795 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2064 -0.1975 -1.6615 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9755 3.7474 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3214 3.0094 0.9241 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1834 -1.0509 -2.5104 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5758 -3.4094 0.7562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0841 -1.7357 -0.4357 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4611 -2.3907 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 3.0623 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 1.2698 -3.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5845 4.4028 -2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 -3.1642 1.8132 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8345 1.6031 1.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4135 -0.9758 0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9478 0.4629 0.2792 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2410 -1.6579 1.9836 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2924 -1.9148 -0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0352 1.3309 -0.6463 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5559 3.6150 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0536 -1.8707 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 -2.0041 -3.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 -4.8461 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 1.3030 -1.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8520 1.4695 2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2771 -1.6711 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5975 -2.1027 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -1.3492 3.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 1.5973 3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 1.3522 1.6259 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3952 0.7718 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2035 1.3761 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4046 -3.0183 -2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9004 -3.4270 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 2.0708 2.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 1.6056 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0206 1.6993 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -0.0640 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6926 3.4424 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1552 4.8195 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 1.9556 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8552 -0.3842 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 -2.5432 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 -2.8443 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 -1.5978 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 3.9201 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 3.2452 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 0.8693 -4.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 2.2808 -3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 0.6693 -3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 4.3192 -2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4371 5.4680 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 4.1119 -3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 -3.6270 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1771 2.5120 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0059 0.3707 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 -1.1859 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 -2.9028 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 0.3275 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6108 4.7090 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 3.3252 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 3.2898 3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 5.0480 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0665 -2.7796 -3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 -1.4723 -4.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2956 -2.5213 -4.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 -5.1116 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1675 -5.0052 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 -5.5622 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8036 2.3100 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 0.6405 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8606 1.3284 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8720 2.3865 3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 -2.7418 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3464 -1.5708 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0693 -1.2900 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3705 -2.5220 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9671 -1.1432 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 -1.8033 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0323 -0.2686 3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 -1.7109 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4956 0.6485 3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4560 2.4066 3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0115 1.4958 3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 0.3206 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 -4.7086 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 -1.7995 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7830 0.8086 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5885 2.4012 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7517 1.7442 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7231 -2.5876 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3636 -3.1913 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0080 -3.9910 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -4.4962 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7801 -2.9469 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8142 -3.0089 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 3.1293 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 1.6125 3.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 2.0366 3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4413 0.5426 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 34 1 0 0 0 0
3 17 1 0 0 0 0
3 78 1 0 0 0 0
4 23 1 0 0 0 0
4 32 1 0 0 0 0
5 33 1 0 0 0 0
5 36 1 0 0 0 0
6 22 1 0 0 0 0
6 49 1 0 0 0 0
7 34 1 0 0 0 0
7 45 1 0 0 0 0
8 28 1 0 0 0 0
8101 1 0 0 0 0
9 30 1 0 0 0 0
9102 1 0 0 0 0
10 31 1 0 0 0 0
10105 1 0 0 0 0
11 36 2 0 0 0 0
12 39 1 0 0 0 0
12115 1 0 0 0 0
13 46 2 0 0 0 0
14 25 1 0 0 0 0
14 29 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 35 1 0 0 0 0
20 56 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 28 1 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 32 1 0 0 0 0
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 40 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 41 1 0 0 0 0
31 71 1 0 0 0 0
32 43 1 0 0 0 0
32 72 1 0 0 0 0
33 42 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
37 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 46 1 0 0 0 0
39 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
42 48 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
43 94 1 0 0 0 0
43 95 1 0 0 0 0
43 96 1 0 0 0 0
44 97 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
45 47 1 0 0 0 0
45 50 1 0 0 0 0
45100 1 0 0 0 0
46 47 1 0 0 0 0
47103 1 0 0 0 0
47104 1 0 0 0 0
48106 1 0 0 0 0
48107 1 0 0 0 0
48108 1 0 0 0 0
49109 1 0 0 0 0
49110 1 0 0 0 0
49111 1 0 0 0 0
50112 1 0 0 0 0
50113 1 0 0 0 0
50114 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
4.2 InChl
InChI=1S/C36H65NO13/c1-13-25-36(10,44)29(40)22(6)37(11)17-18(2)15-34(8,43)31(50-33-27(39)24(38)14-19(3)46-33)20(4)28(21(5)32(42)48-25)49-26-16-35(9,45-12)30(41)23(7)47-26/h18-23,25-31,33,39-41,43-44H,13-17H2,1-12H3/t18-,19-,20+,21-,22-,23+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
4.3 InChlKey
AMNAVVMCWWSBHN-AWHKAWBESA-N
4.4 Canonical SMILES
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(=O)CC(O3)C)O)(C)O)C)C)C)O)(C)O
4.5 lsomeric SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H](C(=O)C[C@H](O3)C)O)(C)O)C)C)C)O)(C)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
