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
0.0528 0.7261 -1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 -0.7569 -0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -1.6545 1.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -2.3374 -1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 -1.4308 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 2.1304 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8505 4.2287 -0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4370 5.2994 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4988 -0.4146 2.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6386 -2.6031 1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6786 -3.0916 -0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9091 1.4515 2.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3890 -1.0598 1.8336 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5720 -0.4443 -2.2514 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0443 -1.4059 -1.1156 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0163 -1.9969 -0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8680 -0.9785 0.7020 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7522 0.0889 -3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 1.8053 -2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 1.5219 -3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 3.1168 -2.2421 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4750 -1.0971 -3.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 -0.1770 1.7945 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7334 3.3348 -0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0590 -1.6916 0.0794 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8321 -3.1127 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 3.8721 0.2066 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1187 -0.9215 0.8747 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2181 -1.2005 0.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2927 -1.8353 1.2514 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7121 -1.6318 0.9311 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0007 3.5321 1.6836 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3275 -1.9770 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 -2.5920 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 -1.7054 -0.6092 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6366 -3.2969 -0.6813 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1088 2.3941 -4.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 1.2135 1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 3.1153 -3.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4772 -1.0491 -1.2742 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0569 -0.8389 3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7958 3.3510 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 4.3182 2.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1981 -0.2774 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1050 -3.9927 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5638 0.4633 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 3.9594 4.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4820 -1.9440 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8649 -0.0564 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9511 -2.3514 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 -2.2650 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 -2.5267 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 -0.2582 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 -0.4424 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 0.0222 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 3.9556 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 -2.1052 -3.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 -0.5087 -4.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -1.1179 -2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9168 -0.0204 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 2.3793 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 -2.4402 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 -3.8477 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 -3.6658 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 -2.7712 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3997 -0.0677 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3209 -0.1335 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9344 -2.5516 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 3.7336 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 -3.0543 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2854 -1.8131 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2449 -1.9281 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5413 -3.3523 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6065 -1.2748 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1827 -4.0447 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7062 3.4103 -4.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 1.9855 -5.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 2.4586 -3.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 2.9214 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 2.3513 -2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0832 4.0867 -3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -1.4593 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 -0.9198 3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 -1.8412 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 -0.2477 3.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8607 2.2603 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 3.7606 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 3.6868 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6409 5.3950 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 4.1054 2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4070 0.4766 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5546 -0.3570 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0138 0.1392 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2645 4.0911 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 5.5045 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8674 -4.7472 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 -4.4825 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 -3.2723 -2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 0.8178 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 0.7452 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5644 1.0017 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 0.0722 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 4.1424 4.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 4.5694 4.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 2.9091 4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7913 -3.1283 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1193 -2.7743 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0603 -2.3486 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1853 -1.3847 2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1315 0.7172 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6723 0.5086 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3092 -0.4415 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3782 -1.4172 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0577 -2.4338 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5831 -3.1447 1.3799 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 25 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 25 1 0 0 0 0
4 36 1 0 0 0 0
5 29 1 0 0 0 0
5 40 1 0 0 0 0
6 32 1 0 0 0 0
6 38 1 0 0 0 0
7 24 1 0 0 0 0
7 94 1 0 0 0 0
8 27 1 0 0 0 0
8 95 1 0 0 0 0
9 28 1 0 0 0 0
9102 1 0 0 0 0
10 31 1 0 0 0 0
10 50 1 0 0 0 0
11 35 1 0 0 0 0
11106 1 0 0 0 0
12 38 2 0 0 0 0
13 30 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 22 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 26 1 0 0 0 0
16 52 1 0 0 0 0
17 23 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 38 1 0 0 0 0
23 41 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
25 28 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 32 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 33 1 0 0 0 0
29 67 1 0 0 0 0
30 34 1 0 0 0 0
30 68 1 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
31 44 1 0 0 0 0
32 43 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 36 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 40 1 0 0 0 0
35 74 1 0 0 0 0
36 45 1 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
40 46 1 0 0 0 0
40 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 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 47 1 0 0 0 0
43 89 1 0 0 0 0
43 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
44 93 1 0 0 0 0
45 96 1 0 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
46 99 1 0 0 0 0
46100 1 0 0 0 0
46101 1 0 0 0 0
47103 1 0 0 0 0
47104 1 0 0 0 0
47105 1 0 0 0 0
48107 1 0 0 0 0
48108 1 0 0 0 0
48109 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,4S,5R,8R,9S,10S,11R,12R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
4.2 InChl
InChI=1S/C37H65NO12/c1-14-25-37(10,43)30(40)20(4)28-18(2)16-36(9,50-28)32(49-34-27(39)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-35(8,44-13)31(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
JFVYXJKGJMUGRG-KJPZRSJGSA-N
4.4 Canonical SMILES
CCC1C(C(C(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)(C)O
4.5 lsomeric SMILES
CC[C@@H]1[C@@]([C@@H]([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)(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
