3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-1.5106 -2.9004 -0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 3.0864 0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 3.5078 1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1905 -0.6292 -0.6033 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 1.7267 -0.6416 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 1.4586 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 0.5168 -1.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7054 -0.0339 -2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5533 2.6311 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 -0.4545 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5112 -1.3842 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 -1.7786 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 1.9991 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4339 0.8530 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 2.2177 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0393 0.5436 -3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4378 -2.1726 -2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 -1.5283 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 3.1274 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4195 1.0765 1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0102 -0.2299 -3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2117 -1.5753 -3.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8422 -1.2977 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 0.0010 2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 2.7464 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7602 0.8622 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4564 0.1179 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -1.0247 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 -0.8056 1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9673 -2.3003 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 -1.8622 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0737 -3.3568 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7016 -3.1378 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 0.6941 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 3.6242 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 2.7689 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 1.1830 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 2.2104 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 1.5581 -3.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 -3.2158 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6862 -2.5517 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 3.1124 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6619 4.1618 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 2.0768 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6050 0.2107 -4.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 -2.1576 -4.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3904 -2.1340 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8895 0.1749 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 0.9123 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4998 1.6475 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1795 0.1807 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3920 -0.2651 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 0.8131 2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 0.1811 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 -2.4830 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 -1.6912 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 -4.3499 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 -3.9602 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 25 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
13 14 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-phenylethyl)butanamide
4.2 InChl
InChI=1S/C27H25N3O3/c31-24(28-17-16-19-9-2-1-3-10-19)15-8-18-29-25-20-11-4-5-12-21(20)27(33)30(25)23-14-7-6-13-22(23)26(29)32/h1-7,9-14,25H,8,15-18H2,(H,28,31)
4.3 InChlKey
IVRHNRPETWRYND-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCNC(=O)CCCN2C3C4=CC=CC=C4C(=O)N3C5=CC=CC=C5C2=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
