3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-2.5079 1.3522 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -1.4752 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 -0.3247 1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 -0.9104 -2.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5177 -0.1921 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6337 2.1245 1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 0.7107 1.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -2.5947 1.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 -1.5273 0.7096 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 -0.3148 -0.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6538 0.5253 0.3588 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3634 -0.6346 -1.2304 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6611 0.6594 -0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8684 1.3940 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3799 0.4150 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 -0.4607 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8951 0.3853 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -1.6292 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8869 -0.3078 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 -2.8439 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1820 1.6779 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 0.2296 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 2.2281 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4181 1.5133 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2600 0.2598 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 -1.5073 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4693 1.3308 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0452 2.1102 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7636 0.7838 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4779 -1.1885 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 0.1720 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5229 -0.1370 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 2.6696 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8506 -2.2409 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 -3.1383 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8947 -3.6852 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 2.2466 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9125 -0.3261 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 3.2248 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3944 1.9600 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2014 -3.4135 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 15 2 0 0 0 0
8 20 1 0 0 0 0
8 41 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(hydroxymethyl)-1H-indol-3-yl] (2R,3R,4R,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
4.2 InChl
InChI=1S/C15H17NO8/c17-5-9-11(7-3-1-2-4-8(7)16-9)23-14(21)12-10(19)13(20)15(22,6-18)24-12/h1-4,10,12-13,16-20,22H,5-6H2/t10-,12+,13+,15-/m0/s1
4.3 InChlKey
CGERANLFXCILNN-ZGFBFQLVSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=C(N2)CO)OC(=O)[C@H]3[C@@H]([C@H]([C@@](O3)(CO)O)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
