3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
5.4305 2.1818 0.9167 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 -1.5249 1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3102 0.0662 -1.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 1.1647 1.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4690 2.7568 0.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -1.4308 -0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -2.3236 -0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 -0.5553 -0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4648 -0.1147 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6095 0.3311 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -2.2812 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -1.8312 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 -0.7624 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7172 0.7068 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0311 1.6615 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 -1.9954 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 2.0226 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 2.4947 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5753 -2.1445 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 -0.7642 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0634 0.6933 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 1.6484 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4704 -3.3243 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 -2.1567 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 -2.8369 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9721 -0.7756 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 0.3478 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 2.6869 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 3.5243 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 -2.6990 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1750 -2.9041 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6716 -2.2600 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 -1.3011 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1195 0.4551 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6500 1.1755 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1518 1.8043 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 2 0 0 0 0
3 20 2 0 0 0 0
4 22 1 0 0 0 0
4 36 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[[2-(4-chloroindol-1-yl)acetyl]amino]acetyl]amino]acetic acid
4.2 InChl
InChI=1S/C14H14ClN3O4/c15-10-2-1-3-11-9(10)4-5-18(11)8-13(20)16-6-12(19)17-7-14(21)22/h1-5H,6-8H2,(H,16,20)(H,17,19)(H,21,22)
4.3 InChlKey
WUPSWVQFZXPAFI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=CN2CC(=O)NCC(=O)NCC(=O)O)C(=C1)Cl
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
