3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 94 0 1 0 0 0 0 0999 V2000
-5.2362 -0.4026 0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 -0.4853 -1.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4946 2.8493 -0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0570 2.1603 -2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1340 2.2099 1.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2142 2.2177 -0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6342 0.0071 3.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2484 -1.8107 2.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 -5.7538 2.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5563 4.4503 0.8158 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 -2.4082 -1.3023 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3480 2.1873 -0.3466 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7058 1.3205 -1.4302 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8029 1.3442 0.8451 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6619 0.3747 -0.8361 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6940 0.4004 1.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7758 5.8636 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 4.2266 2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 6.8052 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2551 4.1059 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 6.2087 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 5.4062 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8423 3.7586 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 -2.1579 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3144 -1.8433 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8080 -3.0672 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 -2.9304 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 -0.9357 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2093 -0.6037 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6969 2.2946 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -1.6945 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1069 -2.3116 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6894 -1.0859 -2.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0118 -0.6373 -2.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9277 -3.7614 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9269 -1.1167 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 -3.4837 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4604 1.1194 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9182 -1.2130 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7025 0.0975 -2.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3919 -3.3795 1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -4.8131 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6850 -0.0950 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4692 1.2157 -2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 -4.0491 2.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6200 -5.4828 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 -5.1008 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6621 2.9798 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4715 0.7550 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7118 0.7866 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8140 0.9551 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 0.9203 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5739 6.2821 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1383 5.9131 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 3.2798 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8894 4.9994 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 7.6934 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4750 7.1634 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 3.6774 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1484 3.3799 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5823 7.0348 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 5.6015 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5426 5.1629 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 6.0343 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5555 4.1971 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2850 3.8655 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6802 1.8118 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0296 1.7953 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 -1.9440 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 -2.2674 -3.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6950 -3.2262 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1155 2.1706 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3677 2.6665 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3343 2.7060 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0054 -0.8618 -3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 -0.0504 -3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 -3.6069 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8002 -2.8158 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6010 -4.4688 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 -2.1550 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 0.1932 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -2.5578 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 -5.1561 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9784 -0.6359 4.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 -0.2220 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 2.1586 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 -3.7458 3.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 -6.3057 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4376 -6.4506 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 72 1 0 0 0 0
4 13 1 0 0 0 0
4 73 1 0 0 0 0
5 14 1 0 0 0 0
5 74 1 0 0 0 0
6 30 1 0 0 0 0
6 38 1 0 0 0 0
7 29 1 0 0 0 0
7 84 1 0 0 0 0
8 29 2 0 0 0 0
9 47 1 0 0 0 0
9 89 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
16 29 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 20 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 21 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 22 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 22 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 30 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
24 31 1 0 0 0 0
25 33 1 0 0 0 0
26 27 2 0 0 0 0
26 35 1 0 0 0 0
27 37 1 0 0 0 0
28 31 2 0 0 0 0
28 34 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
32 36 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 34 2 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
35 41 2 0 0 0 0
35 42 1 0 0 0 0
36 39 2 0 0 0 0
36 40 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 43 2 0 0 0 0
38 44 1 0 0 0 0
39 43 1 0 0 0 0
39 80 1 0 0 0 0
40 44 2 0 0 0 0
40 81 1 0 0 0 0
41 45 1 0 0 0 0
41 82 1 0 0 0 0
42 46 2 0 0 0 0
42 83 1 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
45 47 2 0 0 0 0
45 87 1 0 0 0 0
46 47 1 0 0 0 0
46 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C36H42N2O9/c1-22-28-20-27(46-36-33(42)31(40)32(41)34(47-36)35(43)44)14-15-29(28)38(30(22)24-8-10-25(39)11-9-24)21-23-6-12-26(13-7-23)45-19-18-37-16-4-2-3-5-17-37/h6-15,20,31-34,36,39-42H,2-5,16-19,21H2,1H3,(H,43,44)/t31-,32-,33+,34-,36+/m0/s1
4.3 InChlKey
PAAXRVKIJQNQMY-VNOFEJHXSA-N
4.4 Canonical SMILES
CC1=C(N(C2=C1C=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)CC4=CC=C(C=C4)OCCN5CCCCCC5)C6=CC=C(C=C6)O
4.5 lsomeric SMILES
CC1=C(N(C2=C1C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)CC4=CC=C(C=C4)OCCN5CCCCCC5)C6=CC=C(C=C6)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
