3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
108110 0 1 0 0 0 0 0999 V2000
1.0384 -1.4394 0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 -0.4898 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -0.2656 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8518 0.6710 1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 2.0977 -0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0426 -0.6661 -1.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4096 -0.8441 -3.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7102 1.3883 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 1.7211 -3.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 -2.2853 3.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2827 -3.9128 -3.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7155 2.6618 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 4.2078 -1.4325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 2.0849 0.5817 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 0.9550 -0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2075 -0.3688 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1012 0.9974 0.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4233 -1.5598 -0.1629 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4391 -0.2830 -0.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6998 -0.9916 -1.1037 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8961 -1.7039 -0.3939 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4368 -0.6005 1.1204 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6286 -0.7673 -0.1780 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6443 -1.4757 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9432 0.6397 0.3686 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0129 -0.0542 -2.2951 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3379 -2.6686 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6613 1.4152 0.7042 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9149 -2.8853 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -3.5758 1.4850 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7916 -2.4503 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0821 1.0375 -2.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8957 -1.6095 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6510 2.2712 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 3.3014 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9731 2.7554 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2282 -2.8704 2.5375 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5065 -4.6731 2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 2.0857 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 -3.5320 -2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 -1.8796 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3061 -1.5486 -3.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7887 3.1251 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4100 -0.6277 2.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7884 3.5317 0.4500 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2059 0.3153 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8979 2.6340 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3338 1.6043 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2523 4.5275 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 1.0191 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 -0.4082 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7855 1.0733 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 -1.6105 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5892 -0.3251 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 -1.8097 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4868 -0.9310 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9304 -1.1167 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1726 -1.7205 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2955 -2.4111 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5375 0.5370 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 0.4892 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 -2.0662 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5672 -3.3058 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 1.6227 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 -2.8922 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 -3.7091 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9494 -3.0935 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 -4.0994 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 -2.9275 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 -1.7716 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0514 0.5871 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5588 -1.1844 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4521 -1.6955 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6479 -2.6206 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 1.9902 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 2.9411 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 1.3579 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 2.7656 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7813 4.0721 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 3.7322 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 3.1482 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0459 3.2726 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5527 3.4076 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5315 2.6110 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8365 -3.6405 3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8113 -1.5623 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -4.2463 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 -5.3496 2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 -5.2781 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 1.6467 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8051 2.6321 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5883 0.9767 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 -4.1046 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4131 2.1258 -3.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7303 -2.2258 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 -0.8706 -4.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -2.3645 -3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6337 -1.9968 -4.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 -1.5631 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9019 -0.2546 3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1938 4.0737 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6055 -0.0224 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4035 2.1278 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6582 3.2343 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9123 1.9643 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 4.0203 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 5.1997 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0586 5.1384 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 75 1 0 0 0 0
6 23 1 0 0 0 0
6 86 1 0 0 0 0
7 26 1 0 0 0 0
7 42 1 0 0 0 0
8 25 1 0 0 0 0
8 92 1 0 0 0 0
9 32 1 0 0 0 0
9 94 1 0 0 0 0
10 37 1 0 0 0 0
10 99 1 0 0 0 0
11 40 2 0 0 0 0
12 43 1 0 0 0 0
12 45 1 0 0 0 0
13 43 2 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
16 18 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 29 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 55 1 0 0 0 0
21 27 1 0 0 0 0
21 31 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 33 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
26 32 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 36 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 37 1 0 0 0 0
30 38 1 0 0 0 0
30 68 1 0 0 0 0
31 40 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 39 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
37 41 1 0 0 0 0
37 85 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
39 43 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
40 93 1 0 0 0 0
41 44 2 0 0 0 0
41 95 1 0 0 0 0
42 96 1 0 0 0 0
42 97 1 0 0 0 0
42 98 1 0 0 0 0
44 46 1 0 0 0 0
44100 1 0 0 0 0
45 47 1 0 0 0 0
45 49 1 0 0 0 0
45101 1 0 0 0 0
46 48 2 0 0 0 0
46102 1 0 0 0 0
47 48 1 0 0 0 0
47103 1 0 0 0 0
47104 1 0 0 0 0
48105 1 0 0 0 0
49106 1 0 0 0 0
49107 1 0 0 0 0
49108 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
4.2 InChl
InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1
4.3 InChlKey
XYJOGTQLTFNMQG-KJHBSLKPSA-N
4.4 Canonical SMILES
CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)O
4.5 lsomeric SMILES
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=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
