3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
118120 0 1 0 0 0 0 0999 V2000
-2.2733 -1.9453 -1.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 0.8734 -1.5299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -4.0700 -0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7554 1.0715 0.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 -1.9310 0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 1.3191 -1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 3.3222 1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 3.8175 3.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1372 0.8495 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 -1.0238 -0.9135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4992 -0.3661 -2.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7119 2.7763 -0.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 -1.8653 1.7137 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.8273 -0.6818 -0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 -2.0419 -1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0073 -1.2450 -2.1746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5291 -3.5390 -0.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2154 0.2071 -1.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9020 -3.7509 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 -3.0175 0.9326 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2071 1.0362 -2.5117 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0339 1.7770 -0.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4818 3.4867 0.7673 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5706 -1.2479 -3.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6815 -4.3757 -2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 -3.1045 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3958 2.4628 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 -1.2454 -0.6203 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3832 3.2194 1.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8170 -1.6896 1.3328 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4502 0.8964 0.5888 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9504 -0.5548 0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4951 -1.1747 -1.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1806 1.7087 1.9926 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3439 1.8347 -0.6592 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4285 -0.5671 -0.0830 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4981 -3.6030 2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 1.8386 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 2.0014 -3.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2361 -1.2643 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -1.2756 1.6495 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4047 4.9207 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8429 -1.5759 2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3345 1.5747 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 1.9914 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 -1.6401 3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 1.3793 3.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 -2.0322 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4709 2.9081 -2.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8072 3.5557 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 -1.5701 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9840 -1.7089 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 0.0657 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6220 -3.4641 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 -4.8264 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0138 -1.9579 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 0.3533 -3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 2.5681 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -0.6271 -3.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 -2.2541 -3.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 -0.8659 -4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 -4.1033 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 -5.4434 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6844 -4.2707 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0660 -3.9666 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 -3.3003 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 2.9169 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 1.6868 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 -0.2523 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 3.6602 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1365 -2.6072 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0090 -0.4871 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 -2.1782 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1217 1.2558 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 2.8311 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2080 0.5009 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 -3.2860 3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 -3.2876 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 -4.6980 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2567 -5.0020 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 2.7914 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0973 1.4827 -4.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 2.4998 -4.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8258 -0.7634 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 -2.2987 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 -0.2521 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 5.6457 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 5.0923 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3842 5.1621 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 -0.7409 3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8524 -1.4584 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8454 -2.4916 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1272 2.6505 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4002 1.4500 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1233 1.2009 2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4347 2.3948 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9952 1.0229 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 -0.6997 3.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 -2.4559 3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -1.5145 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 1.8118 2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 0.2954 3.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 1.7494 4.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 4.7763 2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 -3.0834 2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0985 -1.5845 3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4700 -2.0247 3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 1.7579 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9634 -0.1857 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4272 -0.2247 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 -1.8352 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 0.5275 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 2.4910 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4310 3.0583 -3.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 3.8903 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9837 4.6289 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6980 3.0797 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7265 3.1512 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 28 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 80 1 0 0 0 0
4 22 1 0 0 0 0
4 34 1 0 0 0 0
5 28 1 0 0 0 0
5 41 1 0 0 0 0
6 35 1 0 0 0 0
6 38 1 0 0 0 0
7 23 1 0 0 0 0
7 50 1 0 0 0 0
8 29 1 0 0 0 0
8104 1 0 0 0 0
9 31 1 0 0 0 0
9108 1 0 0 0 0
10 32 1 0 0 0 0
10111 1 0 0 0 0
11 33 1 0 0 0 0
11112 1 0 0 0 0
12 38 2 0 0 0 0
13 26 1 0 0 0 0
13 30 1 0 0 0 0
13 46 1 0 0 0 0
14 36 1 0 0 0 0
14109 1 0 0 0 0
14110 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 24 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 25 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 26 1 0 0 0 0
20 37 1 0 0 0 0
20 56 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 57 1 0 0 0 0
22 27 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
23 42 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 33 1 0 0 0 0
28 69 1 0 0 0 0
29 34 1 0 0 0 0
29 70 1 0 0 0 0
30 32 1 0 0 0 0
30 43 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
31 44 1 0 0 0 0
32 72 1 0 0 0 0
33 36 1 0 0 0 0
33 73 1 0 0 0 0
34 47 1 0 0 0 0
34 74 1 0 0 0 0
35 45 1 0 0 0 0
35 75 1 0 0 0 0
36 40 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
40 41 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
41 48 1 0 0 0 0
41 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
44 93 1 0 0 0 0
44 94 1 0 0 0 0
44 95 1 0 0 0 0
45 49 1 0 0 0 0
45 96 1 0 0 0 0
45 97 1 0 0 0 0
46 98 1 0 0 0 0
46 99 1 0 0 0 0
46100 1 0 0 0 0
47101 1 0 0 0 0
47102 1 0 0 0 0
47103 1 0 0 0 0
48105 1 0 0 0 0
48106 1 0 0 0 0
48107 1 0 0 0 0
49113 1 0 0 0 0
49114 1 0 0 0 0
49115 1 0 0 0 0
50116 1 0 0 0 0
50117 1 0 0 0 0
50118 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)-11-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
4.2 InChl
InChI=1S/C36H68N2O12/c1-13-25-36(10,44)29(40)22(6)38(11)17-18(2)15-34(8,43)31(50-33-27(39)24(37)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/h18-31,33,39-41,43-44H,13-17,37H2,1-12H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
4.3 InChlKey
PCDDIDGPAIGEHC-GGNUPITBSA-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(CC(O3)C)N)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@H](C[C@H](O3)C)N)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
