3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-2.2548 -3.7942 -2.0119 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 -4.5388 0.8525 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 0.9983 0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0268 3.0946 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4130 -1.3338 -0.1905 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.3767 1.2279 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 0.3876 0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5982 0.8356 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 -0.6832 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3735 -0.2408 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1628 1.5239 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7739 -2.2351 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 1.8971 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 1.7654 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 0.9540 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7035 -0.4744 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 3.1360 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 1.5134 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 3.6953 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1903 2.8840 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 -1.3477 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 -0.9746 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4499 -2.7211 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 -2.3481 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5141 -3.2213 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8714 -0.0882 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9307 0.9044 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7518 1.8151 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 -1.3813 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0530 -0.2361 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7004 0.1628 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2602 -0.5631 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 2.0105 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 2.2686 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -3.0448 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7445 -2.7021 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8307 -1.7247 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3200 0.2264 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9709 3.8342 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9594 0.8968 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 4.7626 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1721 3.3198 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4943 -0.9592 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8905 -0.3078 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7226 -2.7378 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 25 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R)-1-methylpyrrolidin-3-yl]methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
4.2 InChl
InChI=1S/C19H20ClFN2O2/c1-23-9-8-13(11-23)12-25-19(24)22-18-5-3-2-4-15(18)14-6-7-17(21)16(20)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,24)/t13-/m1/s1
4.3 InChlKey
SYBGVVSJNMTWCI-CYBMUJFWSA-N
4.4 Canonical SMILES
CN1CCC(C1)COC(=O)NC2=CC=CC=C2C3=CC(=C(C=C3)F)Cl
4.5 lsomeric SMILES
CN1CC[C@H](C1)COC(=O)NC2=CC=CC=C2C3=CC(=C(C=C3)F)Cl
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
