3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-6.6019 -0.2535 0.9900 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 -0.6153 0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 1.2044 -0.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7615 1.8163 0.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 -1.0286 0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4051 2.7599 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5919 -3.3615 0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2115 -0.9764 -1.7292 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 0.9879 -0.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8700 -0.4031 0.6040 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4496 1.6012 0.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7364 -1.2697 0.0503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3896 0.6163 -0.4649 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6649 -2.6221 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 0.4626 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 0.4844 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 -0.4361 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9584 -0.4306 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 1.1879 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3722 -0.6892 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 0.9448 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9481 0.0204 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2124 0.9543 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7859 -0.3084 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 1.9345 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8685 -1.4525 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 0.4483 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -2.5076 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5854 -3.1974 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6361 1.3932 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -1.1237 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 2.4859 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1939 -0.7443 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -2.8367 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4974 -1.6740 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 1.9114 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9399 -1.4117 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6630 1.4927 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 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
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
OQWBAXBVBGNSPW-RKQHYHRCSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1Cl)NC=C2OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC2=C(C=C1Cl)NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
