3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
109112 0 1 0 0 0 0 0999 V2000
-2.1589 0.8811 2.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 1.3953 -0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4903 -2.0390 -0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8642 0.2184 0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 4.2543 2.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0540 0.5854 -1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 4.3202 0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -2.8249 1.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 2.4822 -2.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8811 -1.5690 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7140 -6.1711 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -6.2598 0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8279 2.6269 -0.9746 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 2.1286 2.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0541 2.0778 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 0.6932 1.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2166 0.3784 -0.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7355 1.4582 3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1709 0.2851 -1.2128 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3392 3.2706 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9843 -0.7077 -0.9130 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0842 3.1391 0.2961 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7666 0.6310 2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5956 3.0155 0.5975 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1374 -0.6531 -1.9470 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4870 0.8453 -0.4955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8818 -0.0627 -2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5146 2.3565 -0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4472 1.9889 -0.8397 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9022 1.5008 -0.8431 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6708 4.3306 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2817 0.8281 -0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2114 0.7316 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 -0.3637 0.6690 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7116 -2.5564 0.5199 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4564 -0.6323 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -1.8086 -2.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 -3.7803 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 3.0859 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 -5.0215 -0.0182 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4360 -5.2056 0.6953 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2550 -3.9096 0.6661 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4312 0.1511 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4131 -1.0916 1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8846 3.0810 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1599 2.2496 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5390 -4.0399 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 -6.2941 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1084 2.5159 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5603 2.7798 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 -0.0986 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 -0.6077 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 0.9696 3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 1.8718 3.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 1.2818 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4217 -0.3456 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 2.2280 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 1.4268 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 0.7658 3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2492 -0.3507 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7248 2.4309 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 0.2862 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4789 0.1012 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -1.0420 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 -0.0727 -3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 0.6833 -2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5368 2.4876 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3158 2.8096 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0462 0.8024 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0637 4.2560 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 4.3813 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 5.2849 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2096 0.3921 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1879 1.4172 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1862 0.2321 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1931 -1.0969 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2384 -1.8396 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 -1.8864 -3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 -1.6597 -3.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 -2.7707 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9687 -3.9885 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5157 -3.5858 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5758 2.8785 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3334 2.7725 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5800 4.1690 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7126 -4.9230 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 -5.5141 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6241 4.6608 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 -3.6608 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3983 0.3899 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3146 -0.9376 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4478 0.4437 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3834 -1.5974 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6344 -1.8312 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3859 -0.3922 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 1.7548 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0666 2.2648 -3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9871 3.6271 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6955 3.8090 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8737 3.0532 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5441 1.3453 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2157 2.1515 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0924 -3.1001 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -4.8398 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 -4.2288 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 -5.9926 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 -5.4744 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 -6.3484 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 -7.2272 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 35 1 0 0 0 0
4 26 1 0 0 0 0
4 34 1 0 0 0 0
5 20 2 0 0 0 0
6 32 1 0 0 0 0
6 36 1 0 0 0 0
7 24 1 0 0 0 0
7 88 1 0 0 0 0
8 35 1 0 0 0 0
8 42 1 0 0 0 0
9 29 1 0 0 0 0
9 96 1 0 0 0 0
10 36 2 0 0 0 0
11 40 1 0 0 0 0
11 48 1 0 0 0 0
12 41 1 0 0 0 0
12106 1 0 0 0 0
13 30 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 28 1 0 0 0 0
24 61 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 32 1 0 0 0 0
28 39 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
30 33 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 43 1 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 44 1 0 0 0 0
34 76 1 0 0 0 0
35 38 1 0 0 0 0
35 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 40 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
40 41 1 0 0 0 0
40 86 1 0 0 0 0
41 42 1 0 0 0 0
41 87 1 0 0 0 0
42 47 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 97 1 0 0 0 0
45 98 1 0 0 0 0
45 99 1 0 0 0 0
46100 1 0 0 0 0
46101 1 0 0 0 0
46102 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
4.2 InChl
InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1
4.3 InChlKey
RZPAKFUAFGMUPI-QESOVKLGSA-N
4.4 Canonical SMILES
CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)O)N(C)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
