3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
3.5265 -3.2750 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4662 -2.0511 -1.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 2.2164 -0.8279 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1261 -0.3413 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0208 0.2034 -0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8417 -2.0599 -0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 0.7587 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 1.9733 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 0.2828 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 1.0155 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 0.2713 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 0.5061 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3263 1.2004 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0430 2.7278 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 2.2247 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 -0.9690 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0012 -2.1260 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0122 -1.6713 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 -0.8867 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -0.6720 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -0.0967 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0495 1.3229 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7652 3.0278 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3718 1.2229 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0379 3.6690 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0446 2.7968 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 -1.2289 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1583 -0.8476 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 -2.3017 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1872 -0.8242 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -4.0205 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 31 1 0 0 0 0
2 17 2 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 19 2 0 0 0 0
6 18 2 0 0 0 0
6 19 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]acetic acid
4.2 InChl
InChI=1S/C13H12N4O2/c18-13(19)4-10-5-15-12-2-1-9(3-11(10)12)6-17-8-14-7-16-17/h1-3,5,7-8,15H,4,6H2,(H,18,19)
4.3 InChlKey
KACIHDPNKNLLMA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1CN3C=NC=N3)C(=CN2)CC(=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
