3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-0.7194 -0.2151 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9128 0.4347 2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3941 -0.5583 -2.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8926 -0.2434 -0.4241 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 -0.1386 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9602 -1.1804 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 1.1550 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -0.5532 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1458 0.8796 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 -0.3186 -2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 -0.4895 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9998 -2.5588 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6006 2.4557 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4617 -0.0032 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9481 0.1770 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5933 -1.3077 1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 1.9105 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7915 0.2092 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 -0.3554 -1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 -3.3187 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 3.4942 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 -2.6993 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1576 3.2243 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -0.1706 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 -1.2994 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 0.4618 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 -1.5755 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7075 -0.1151 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 0.8881 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9587 -0.8926 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7917 -0.3919 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2442 1.2061 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7788 -3.0410 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 2.6688 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 -0.8439 2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6206 1.7181 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -4.4023 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6624 4.5243 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 -3.3115 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 4.0492 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 16 2 0 0 0 0
9 17 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 20 1 0 0 0 0
12 33 1 0 0 0 0
13 21 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
17 23 1 0 0 0 0
17 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9H-fluoren-9-ylmethyl 3-oxopyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C19H17NO3/c21-13-9-10-20(11-13)19(22)23-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-12H2
4.3 InChlKey
YCJGQBRHXIBEAY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC1=O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
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
