3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
115118 0 1 0 0 0 0 0999 V2000
1.4617 1.6089 -1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8201 1.9591 0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2931 -1.8155 0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 -0.0059 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2923 2.1646 -1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 -2.2182 -1.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5442 1.6286 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8966 0.8450 2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 -3.4742 0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 -3.4339 -1.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6632 -1.8196 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3668 0.1321 2.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6120 1.6872 1.3088 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 2.2444 -0.6498 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6807 1.2380 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0633 0.4956 1.3004 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7237 -0.8192 0.7732 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5609 3.5181 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4706 2.4543 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 1.9918 -0.7697 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0440 3.5474 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 -1.3510 1.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3425 1.1368 0.4436 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4811 2.6350 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 0.2187 2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 1.4648 0.0251 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7746 0.6265 0.3340 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1590 1.6730 1.0345 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0084 -2.6976 -0.4442 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5153 1.3029 0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0772 -4.1756 -0.2128 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5418 -4.1003 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9886 -0.3332 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0385 1.2687 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 1.9892 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 4.6397 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5557 -3.5403 -1.5336 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4845 1.7105 -1.8333 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8506 -0.6936 -0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4492 -2.6763 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 -2.1491 -1.7463 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3734 0.4823 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5417 -5.6281 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1738 -0.8844 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6047 2.4470 -3.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -1.5756 -3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8638 1.7895 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7450 0.7234 2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2005 -2.1915 -2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 -4.0403 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9768 0.4661 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 1.1642 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1404 -0.6073 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 4.4221 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 3.4556 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5246 2.8874 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 -1.5333 2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 1.7794 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 1.7516 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 3.3232 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 3.1363 -2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 1.1498 2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 -0.2655 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6828 -0.4386 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9446 0.3909 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1606 2.7151 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0515 -2.7979 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 0.2177 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -4.7678 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1318 -4.4783 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0825 1.1000 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 1.8911 -2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4916 0.3206 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7788 3.0758 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5731 1.6314 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5710 4.7029 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5774 5.5996 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 4.4905 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -4.1844 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 0.6359 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0546 -0.7709 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 -2.6117 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 -2.9394 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 -3.5106 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3079 -1.4609 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4225 0.1689 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3772 1.4464 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 -0.2415 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9501 -6.2026 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4278 -6.1573 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5952 -5.6969 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3335 -0.0634 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0159 -0.8921 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4879 1.4529 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4978 2.1356 -3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 2.2514 -3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6447 3.5311 -3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 -0.5935 -3.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 -1.4620 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 -2.2148 -3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9404 -0.0823 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3411 -4.3340 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9004 2.6687 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0972 0.8805 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6994 1.9486 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7921 -0.3140 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9497 0.8213 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6645 0.9154 2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4787 -1.9571 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1365 -3.0601 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1355 -2.2712 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 -2.2380 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 -3.4940 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 -3.8617 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 -5.0853 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 23 1 0 0 0 0
4 33 1 0 0 0 0
5 26 1 0 0 0 0
5 38 1 0 0 0 0
6 29 1 0 0 0 0
6 41 1 0 0 0 0
7 27 1 0 0 0 0
7 94 1 0 0 0 0
8 28 1 0 0 0 0
8101 1 0 0 0 0
9 31 1 0 0 0 0
9 50 1 0 0 0 0
10 37 1 0 0 0 0
10102 1 0 0 0 0
11 39 1 0 0 0 0
11109 1 0 0 0 0
12 33 2 0 0 0 0
13 30 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
16 52 1 0 0 0 0
17 22 1 0 0 0 0
17 53 1 0 0 0 0
18 21 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
20 56 1 0 0 0 0
21 36 1 0 0 0 0
22 33 1 0 0 0 0
22 40 1 0 0 0 0
22 57 1 0 0 0 0
23 27 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
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 28 1 0 0 0 0
26 65 1 0 0 0 0
27 39 1 0 0 0 0
27 42 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
29 32 1 0 0 0 0
29 67 1 0 0 0 0
30 35 1 0 0 0 0
30 68 1 0 0 0 0
31 32 1 0 0 0 0
31 37 1 0 0 0 0
31 43 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 38 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 41 1 0 0 0 0
37 79 1 0 0 0 0
38 45 1 0 0 0 0
38 80 1 0 0 0 0
39 44 1 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
41 46 1 0 0 0 0
41 85 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
43 89 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
44 49 1 0 0 0 0
44 92 1 0 0 0 0
44 93 1 0 0 0 0
45 95 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
47103 1 0 0 0 0
47104 1 0 0 0 0
47105 1 0 0 0 0
48106 1 0 0 0 0
48107 1 0 0 0 0
48108 1 0 0 0 0
49110 1 0 0 0 0
49111 1 0 0 0 0
49112 1 0 0 0 0
50113 1 0 0 0 0
50114 1 0 0 0 0
50115 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
4.2 InChl
InChI=1S/C37H65NO12/c1-14-25(39)37(10,43)32-20(4)28-18(2)16-36(9,50-28)31(49-34-27(40)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)48-32)47-26-17-35(8,44-13)30(41)23(7)46-26/h19-27,29-32,34,39-41,43H,14-17H2,1-13H3/t19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,30+,31-,32-,34+,35-,36-,37-/m1/s1
4.3 InChlKey
NMIWBQUQCOMGHJ-FYFYGOHNSA-N
4.4 Canonical SMILES
CCC(C(C)(C1C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)C)C)C)O)O
4.5 lsomeric SMILES
CC[C@H]([C@](C)([C@H]1[C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)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
