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
3.2149 2.3282 0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5836 3.6378 -0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 3.3730 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1557 3.7125 -2.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 1.0183 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2705 -3.8540 -1.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 0.1642 2.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 1.6110 3.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9291 -0.5386 1.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 -4.2969 0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1256 0.6787 -0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9694 2.5809 -1.4465 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7173 3.4425 -1.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4441 2.0232 -0.1044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0234 -3.8924 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 -4.7211 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 -2.7069 2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7364 -3.5314 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6616 2.7283 -0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2427 -3.0670 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2347 -3.0341 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2839 1.4014 0.6626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4800 -5.3693 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 -4.8093 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 1.4302 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 1.0956 2.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 0.2692 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3979 1.5120 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5704 0.7819 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 0.3402 -1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2064 2.0015 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3408 3.1019 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5137 -0.7663 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 1.2771 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 3.2760 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 1.8273 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 3.8263 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3332 -0.5078 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 2.2282 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7840 0.5071 1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -2.8370 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2124 -0.5543 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8816 -2.0136 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7532 -0.2687 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5291 -0.7673 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2790 -1.5896 -2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 -3.0490 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 1.7715 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 4.4117 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9238 2.8149 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9770 -3.5718 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1043 -4.7433 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 -5.4539 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 -5.2218 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3118 1.8478 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 -2.3786 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 -1.8533 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 -2.7001 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6149 -3.8074 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 0.4769 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 -4.0567 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5955 -2.3657 3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 -2.0177 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1105 -3.6268 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -6.1668 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -5.8316 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 -4.3973 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5123 -5.6276 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1910 4.1150 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 2.8635 -2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0130 0.3004 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 0.0921 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 1.2801 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 0.2847 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 3.8530 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 1.2289 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6689 4.8191 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1734 -0.9061 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5001 1.6449 3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 3.2045 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0953 2.4068 3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9636 0.8922 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9113 0.4121 -2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 -2.2067 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2917 -1.3694 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 -0.0514 3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 -1.4183 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -4.0132 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9190 -0.1182 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 32 1 0 0 0 0
3 12 1 0 0 0 0
3 69 1 0 0 0 0
4 13 1 0 0 0 0
4 70 1 0 0 0 0
5 14 1 0 0 0 0
5 71 1 0 0 0 0
6 24 1 0 0 0 0
6 41 1 0 0 0 0
7 26 1 0 0 0 0
7 86 1 0 0 0 0
8 26 2 0 0 0 0
9 44 1 0 0 0 0
9 89 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 25 1 0 0 0 0
11 27 1 0 0 0 0
11 30 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 19 1 0 0 0 0
13 49 1 0 0 0 0
14 22 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 18 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 20 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 21 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
22 26 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 28 2 0 0 0 0
25 31 1 0 0 0 0
27 29 2 0 0 0 0
27 38 1 0 0 0 0
28 29 1 0 0 0 0
28 39 1 0 0 0 0
29 40 1 0 0 0 0
30 33 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 42 2 0 0 0 0
33 43 1 0 0 0 0
34 36 1 0 0 0 0
34 74 1 0 0 0 0
35 37 2 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
38 45 2 0 0 0 0
38 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 44 2 0 0 0 0
40 82 1 0 0 0 0
41 46 2 0 0 0 0
41 47 1 0 0 0 0
42 46 1 0 0 0 0
42 83 1 0 0 0 0
43 47 2 0 0 0 0
43 84 1 0 0 0 0
44 45 1 0 0 0 0
45 85 1 0 0 0 0
46 87 1 0 0 0 0
47 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-hydroxy-3-methylindol-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C36H42N2O9/c1-22-28-20-25(39)10-15-29(28)38(21-23-6-11-26(12-7-23)45-19-18-37-16-4-2-3-5-17-37)30(22)24-8-13-27(14-9-24)46-36-33(42)31(40)32(41)34(47-36)35(43)44/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
FQGWKISUWBXXJZ-VNOFEJHXSA-N
4.4 Canonical SMILES
CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O
4.5 lsomeric SMILES
CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)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
