3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 0 0 0 0 0 0999 V2000
7.5910 2.5361 1.7428 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8511 -4.1835 -1.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5924 0.2476 1.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3763 0.5701 -0.1547 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7632 -2.7858 -0.4373 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4777 3.1195 1.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1010 -0.0506 0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 -1.1098 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2645 -1.6312 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 0.0363 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 -0.6068 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -2.2358 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9433 -0.5330 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3665 1.1378 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 -1.7319 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 -3.3378 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4046 1.4166 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 -3.3006 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -2.7599 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6067 1.6695 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2668 2.0380 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 -1.6632 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 -3.3474 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6387 2.5133 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2693 2.8653 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3602 -1.1504 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 -2.8347 2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 -1.7361 1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 0.6108 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 0.5533 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 1.6983 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6295 1.6621 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1287 2.6560 -2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6478 2.5605 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1538 3.5776 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9073 3.5299 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 -2.4128 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 -2.1023 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 -0.3768 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 0.4812 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2043 0.1356 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -0.0957 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9563 -1.8007 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 -2.6790 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8057 -0.9855 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 -0.1631 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 1.6900 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 1.8559 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 -1.3088 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7593 -2.1990 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 -3.8845 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -4.0647 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 1.2357 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1703 1.8716 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 -1.2302 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3052 -4.2033 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8215 2.7333 3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9555 3.3588 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 -3.2919 3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4078 -1.4119 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8474 1.0246 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 -0.0919 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5503 2.6962 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3721 4.3406 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6964 4.2641 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 18 2 0 0 0 0
3 30 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 24 2 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 53 1 0 0 0 0
21 25 2 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
22 55 1 0 0 0 0
23 27 2 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 31 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-2-[3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]-3H-isoindol-1-one
4.2 InChl
InChI=1S/C29H29ClN4O2/c30-25-6-2-4-22-20-34(28(36)26(22)25)24-5-1-3-21(19-24)27(35)33-17-11-29(12-18-33)9-15-32(16-10-29)23-7-13-31-14-8-23/h1-8,13-14,19H,9-12,15-18,20H2
4.3 InChlKey
ARYQHSWJGHCGJS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12CCN(CC2)C(=O)C3=CC(=CC=C3)N4CC5=C(C4=O)C(=CC=C5)Cl)C6=CC=NC=C6
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
