3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 0 0 0 0 0 0999 V2000
6.4302 -5.4543 -1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5425 -6.3031 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 0.7783 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1187 -1.0210 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 0.3808 1.0798 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5286 -2.1055 0.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 5.2398 -0.6383 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 5.1435 -0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1581 -3.5216 0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 -0.1560 -0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 -2.4025 0.3055 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8053 -0.1123 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1421 -0.0843 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8651 -1.6415 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2032 -1.6134 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 1.8394 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5850 -3.5639 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 2.3671 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3497 -4.0353 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 3.4551 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 1.7571 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 3.1258 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 3.3374 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9214 4.0491 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2210 3.8391 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 3.4633 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 2.0850 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 3.9427 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 2.2446 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5917 1.8313 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 1.1976 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 3.9829 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1035 -4.0950 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 -4.5196 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 1.7192 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5328 3.0911 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9741 -5.3466 1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6222 -5.7614 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1974 -5.9611 -2.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 -1.1717 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0183 0.1854 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5909 0.3215 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8272 0.3489 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1275 0.2041 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8819 -1.9602 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1856 -2.0780 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4144 -2.0520 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 -1.8550 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6632 2.1713 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 2.2863 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8586 -4.0370 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5722 -3.9216 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3541 -3.7680 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 -3.6112 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8028 3.9341 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 0.9195 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 4.7905 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 1.7756 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 6.1454 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5976 5.0331 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4652 -3.3681 2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 -4.3560 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -4.7998 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8361 -4.1098 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2606 1.1227 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5271 3.4603 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 -0.4526 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0329 -5.1120 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 -5.8112 2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2760 -6.5312 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6690 -5.5410 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3577 -2.4984 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2836 -7.0505 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1898 -5.7021 -3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9433 -5.5738 -3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 39 1 0 0 0 0
2 37 1 0 0 0 0
2 38 1 0 0 0 0
3 30 2 0 0 0 0
4 40 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 14 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 59 1 0 0 0 0
8 25 2 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 31 1 0 0 0 0
10 40 1 0 0 0 0
10 67 1 0 0 0 0
11 40 1 0 0 0 0
11 72 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 28 1 0 0 0 0
20 55 1 0 0 0 0
21 29 2 0 0 0 0
21 56 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 32 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
31 35 2 0 0 0 0
32 36 2 0 0 0 0
32 60 1 0 0 0 0
33 37 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 38 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-4-oxo-1H-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
4.2 InChl
InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)
4.3 InChlKey
XLSYZSRXVVCHLS-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCN1CCN(CC1)CC2=CC=C(C=C2)C3=NNC4=C3C(=O)C5=C4C=CC=C5NC(=O)NN6CCOCC6
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
