3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
-2.5151 -0.9746 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 -3.5793 -0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5341 0.0248 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 -2.7807 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 2.4047 -1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 1.3467 -3.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -0.4256 2.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 0.7666 1.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9082 -2.2401 1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8307 3.5323 -1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0989 2.0850 -0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7362 2.3043 1.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7395 0.7931 -0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6193 -1.4532 0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 0.1902 -0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2333 -1.1283 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5901 0.0648 -1.1750 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1262 -2.3326 -0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9115 0.6185 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 -0.6365 -0.1149 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7625 -1.1808 -2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 -2.4719 -1.3624 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2883 0.6512 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 -1.7829 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0053 -3.2233 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9710 1.3122 -1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 -3.6615 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6687 -0.3426 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 -0.0385 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9982 0.0780 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 0.4057 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0014 0.3577 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2794 0.3758 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3451 0.7936 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4837 0.0673 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2292 0.7489 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4660 1.9572 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7430 0.5045 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3919 -1.1844 1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7253 2.3943 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 0.7642 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8637 1.6679 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5362 1.5349 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1768 0.0055 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9030 1.5470 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5436 0.0176 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4068 0.7884 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4200 -0.4588 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8722 -0.2071 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 0.9559 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 -1.3123 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 -2.1954 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 -0.0531 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6982 1.6178 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 -1.3081 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1537 -1.0592 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 -3.3155 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2937 1.5066 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0550 0.8601 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 -1.7463 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1363 -1.6305 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8978 -3.4059 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0865 -3.8956 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 -4.7236 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 -3.1723 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0528 -3.0076 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 0.5852 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1246 -1.0776 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1325 0.1817 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0654 3.2307 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8660 0.2593 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4888 0.0583 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 1.0824 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5830 2.5320 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6325 -0.0605 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7327 -1.0587 2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3731 -1.4788 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1472 2.1289 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5461 -0.6235 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8558 -3.0341 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9422 3.9002 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7662 1.4604 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9211 -0.5750 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2134 2.7597 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3577 -0.9438 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9528 -1.1156 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3394 0.4508 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9191 0.3254 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5975 -1.2467 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6042 -1.9348 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 66 1 0 0 0 0
5 26 1 0 0 0 0
5 70 1 0 0 0 0
6 26 2 0 0 0 0
7 28 2 0 0 0 0
8 31 2 0 0 0 0
9 39 1 0 0 0 0
9 80 1 0 0 0 0
10 40 1 0 0 0 0
10 81 1 0 0 0 0
11 42 1 0 0 0 0
11 82 1 0 0 0 0
12 45 1 0 0 0 0
12 84 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 89 1 0 0 0 0
14 90 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 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 21 1 0 0 0 0
17 26 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 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
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 32 2 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 71 1 0 0 0 0
33 36 2 0 0 0 0
33 72 1 0 0 0 0
34 35 1 0 0 0 0
34 37 2 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 41 1 0 0 0 0
36 73 1 0 0 0 0
37 40 1 0 0 0 0
37 74 1 0 0 0 0
38 42 1 0 0 0 0
38 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 42 2 0 0 0 0
41 43 2 0 0 0 0
41 44 1 0 0 0 0
43 45 1 0 0 0 0
43 78 1 0 0 0 0
44 46 2 0 0 0 0
44 79 1 0 0 0 0
45 47 2 0 0 0 0
46 47 1 0 0 0 0
46 83 1 0 0 0 0
48 49 1 0 0 0 0
48 85 1 0 0 0 0
48 86 1 0 0 0 0
49 87 1 0 0 0 0
49 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5S,7R,8R,14R)-5-[(E)-4-[4-(2-aminoethoxy)-3-hydroxyphenyl]-2-oxobut-3-enoxy]-1-[(E)-3-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]prop-2-enoyl]-7-hydroxy-9,13-dioxatricyclo[6.4.2.04,14]tetradecane-5-carboxylic acid
4.2 InChl
InChI=1S/C35H41NO13/c36-11-13-46-29-6-3-20(14-27(29)41)2-5-23(38)19-48-35(33(44)45)17-28(42)32-31-24(35)8-10-34(49-31,9-1-12-47-32)30(43)7-4-21-15-25(39)26(40)16-22(21)18-37/h2-7,14-16,24,28,31-32,37,39-42H,1,8-13,17-19,36H2,(H,44,45)/b5-2+,7-4+/t24-,28+,31+,32+,34+,35-/m0/s1
4.3 InChlKey
ZZQXJTCIFFKZFA-LCDXTORXSA-N
4.4 Canonical SMILES
C1C[C@@]2(CC[C@H]3[C@@H](O2)[C@@H]([C@@H](C[C@]3(C(=O)O)OCC(=O)/C=C/C4=CC(=C(C=C4)OCCN)O)O)OC1)C(=O)/C=C/C5=CC(=C(C=C5CO)O)O
4.5 lsomeric SMILES
-
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
