3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
1.3901 3.5129 0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1155 2.0984 -2.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6972 -4.7690 1.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9140 -3.8015 2.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2084 -1.1791 -1.2050 N 0 0 2 0 0 0 0 0 0 0 0 0
2.7181 1.5859 0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 0.2466 -0.7158 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7594 0.6803 -1.8555 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1194 -0.5056 0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8371 0.1314 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 -0.9878 -1.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8328 -0.4620 -2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2137 -1.6541 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 -1.7892 0.1458 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0591 -1.7555 -2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 -2.2836 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 1.7945 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3006 0.5278 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 -0.4996 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7290 -0.9576 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0474 -0.4687 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 -3.1802 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 0.4201 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 2.5521 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3186 1.5133 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 2.1865 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 1.3707 3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 2.3850 2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 -3.9212 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6008 3.5542 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2861 2.3462 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 1.3086 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 1.1122 -2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8788 -0.9317 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5124 0.9306 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4501 -0.6128 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1517 -0.0812 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0704 -0.0225 -2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 -1.1546 -2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8401 -2.4330 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 -2.1116 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0796 -1.9171 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 -1.1163 -3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5326 -2.6019 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -2.8495 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 -3.0135 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 2.7166 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0531 2.0172 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8938 0.1250 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 -1.3389 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 -0.0831 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 -1.4978 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 -1.3266 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 0.0580 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5051 -3.1006 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -3.8092 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5527 -0.3944 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 1.2369 4.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 3.1068 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2075 3.4640 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2070 4.0784 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 4.1981 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 3.4111 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 2.0044 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 1.9017 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2974 1.8602 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4563 1.0045 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 0.4123 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8086 -5.2696 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 25 2 0 0 0 0
3 29 1 0 0 0 0
3 69 1 0 0 0 0
4 29 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 2 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 29 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 28 2 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-4-yl]acetic acid
4.2 InChl
InChI=1S/C25H37N3O4/c1-25(2,3)24(32)27-10-8-18(12-23(30)31)19(16-27)7-9-26-13-17-11-20(15-26)21-5-4-6-22(29)28(21)14-17/h4-6,17-20H,7-16H2,1-3H3,(H,30,31)/t17-,18-,19-,20+/m0/s1
4.3 InChlKey
ZYGHNSDRCDTANY-LWYYNNOASA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)N1CC[C@H]([C@H](C1)CCN2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)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
