3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 91 0 1 0 0 0 0 0999 V2000
-4.8029 -1.6263 -2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 1.5951 0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 -1.3682 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8625 -1.9085 0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -0.3924 -1.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 -4.3501 1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 -3.8263 2.4149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 -1.6244 -0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1593 -1.0857 1.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4233 -3.3345 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0296 -0.8757 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1022 -1.8428 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 6.9148 0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6718 1.9619 -0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1087 -0.2599 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 3.0009 -2.6811 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 0.6893 -1.7196 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3071 -0.2617 -2.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3252 -0.2541 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 -0.1253 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9714 1.9166 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 -3.0777 1.3736 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1971 -2.3004 0.1997 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9066 -1.5618 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2937 -3.2845 1.2008 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1042 0.7764 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9866 -1.9575 0.8708 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0162 -1.0449 -0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4266 -0.0013 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 -0.9247 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 0.8466 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5544 -2.6706 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -0.8396 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4712 -2.1411 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0650 -1.1109 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8945 0.0417 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6435 -2.4025 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 1.7843 1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 0.9661 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 3.1557 1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3772 -2.4943 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 1.5964 -2.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 3.3487 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3187 4.2260 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3681 -0.8634 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 4.6121 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8065 5.4893 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8349 0.5387 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4270 5.6824 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3120 0.6681 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0064 0.9889 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 -0.0565 -3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3930 2.5727 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 2.5061 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -2.5743 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1671 -2.9518 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4767 -4.0209 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8947 -1.2496 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -0.3564 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7746 1.0042 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9515 -1.6246 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2255 -3.6802 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5996 -2.7988 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9863 -2.5748 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 0.1320 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4206 1.3541 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0151 1.8764 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -4.8292 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6850 -3.1624 3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 1.4983 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 1.0272 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3173 -2.6961 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3834 -2.7515 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7275 1.0495 -3.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2694 1.5030 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 2.5269 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 4.0910 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 4.7561 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 6.3150 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3008 0.8977 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5947 1.1579 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7472 3.0877 -2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 3.3777 -3.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 7.5346 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6346 2.0521 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 28 1 0 0 0 0
5 39 1 0 0 0 0
6 22 1 0 0 0 0
6 68 1 0 0 0 0
7 25 1 0 0 0 0
7 69 1 0 0 0 0
8 33 1 0 0 0 0
9 35 1 0 0 0 0
9 41 1 0 0 0 0
10 37 1 0 0 0 0
10 41 1 0 0 0 0
11 34 1 0 0 0 0
11 45 1 0 0 0 0
12 45 2 0 0 0 0
13 49 1 0 0 0 0
13 84 1 0 0 0 0
14 50 1 0 0 0 0
14 85 1 0 0 0 0
15 50 2 0 0 0 0
16 42 1 0 0 0 0
16 82 1 0 0 0 0
16 83 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
19 24 1 0 0 0 0
19 29 2 0 0 0 0
20 26 1 0 0 0 0
20 30 2 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
23 28 1 0 0 0 0
23 56 1 0 0 0 0
24 32 2 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
26 31 2 0 0 0 0
27 34 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
29 35 1 0 0 0 0
29 60 1 0 0 0 0
30 33 1 0 0 0 0
30 61 1 0 0 0 0
31 36 1 0 0 0 0
31 38 1 0 0 0 0
32 37 1 0 0 0 0
32 62 1 0 0 0 0
33 36 2 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
36 65 1 0 0 0 0
38 40 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
39 42 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
40 43 2 0 0 0 0
40 44 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
43 46 1 0 0 0 0
43 76 1 0 0 0 0
44 47 2 0 0 0 0
44 77 1 0 0 0 0
45 48 1 0 0 0 0
46 49 2 0 0 0 0
46 78 1 0 0 0 0
47 49 1 0 0 0 0
47 79 1 0 0 0 0
48 50 1 0 0 0 0
48 80 1 0 0 0 0
48 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,12S)-17-[(4-hydroxyphenyl)methyl]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
4.2 InChl
InChI=1S/C34H35NO15/c35-5-6-42-34-33(30(41)29(40)26(48-34)14-43-28(39)12-27(37)38)50-49-19-8-17(7-16-1-3-18(36)4-2-16)31-21(9-19)32-22(13-44-31)20-10-24-25(46-15-45-24)11-23(20)47-32/h1-4,8-11,22,26,29-30,32-34,36,40-41H,5-7,12-15,35H2,(H,37,38)/t22-,26-,29-,30+,32-,33-,34-/m1/s1
4.3 InChlKey
GTRCQYHYNLQMBO-JUYSZLNFSA-N
4.4 Canonical SMILES
C1[C@H]2[C@@H](C3=CC(=CC(=C3O1)CC4=CC=C(C=C4)O)OO[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5OCCN)COC(=O)CC(=O)O)O)O)OC6=CC7=C(C=C26)OCO7
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
