3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 0 0 0 0 0 0999 V2000
-7.7623 -1.5288 0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1675 0.8123 -0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 -2.2593 1.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 0.5385 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 -1.3981 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7861 -3.2611 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8555 -1.1266 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8474 -0.6198 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6688 -1.2691 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 0.0388 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3195 -0.9192 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6383 0.3632 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 -1.4538 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 -0.1983 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1917 -1.2673 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 -0.0119 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 -0.5465 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8629 -0.3557 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5061 0.8615 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9448 -0.8226 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 1.4241 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 2.2115 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -1.3892 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3404 -0.5292 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1436 2.6262 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3462 3.1006 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5411 -2.7356 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 -1.0384 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 3.9300 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 4.4042 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7968 -2.3995 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 4.8190 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8409 -2.2877 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 -0.6727 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 1.0231 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 0.1315 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3287 0.9399 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2310 -0.1561 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9902 1.0782 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 -2.1441 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7919 -3.1466 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2702 -0.9849 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0509 -2.0235 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 0.2191 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 -1.6906 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 0.5448 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7580 2.3032 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1434 1.7213 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 1.9508 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 2.7950 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 -3.4559 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4803 -0.4005 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 4.2533 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 5.0957 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7832 -2.8495 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 5.8340 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 7 1 0 0 0 0
3 40 1 0 0 0 0
3 41 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 18 1 0 0 0 0
5 20 2 0 0 0 0
6 27 2 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 33 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 13 2 0 0 0 0
11 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 49 1 0 0 0 0
26 30 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 31 2 0 0 0 0
28 52 1 0 0 0 0
29 32 2 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-1-methyl-3-[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]cyclobutan-1-ol
4.2 InChl
InChI=1S/C26H24N4O2/c1-25(31)14-26(27,15-25)19-9-7-17(8-10-19)22-23(18-5-3-2-4-6-18)30-16-32-21-11-12-28-13-20(21)24(30)29-22/h2-13,31H,14-16,27H2,1H3
4.3 InChlKey
AIFGVDXMHWGOGJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(C1)(C2=CC=C(C=C2)C3=C(N4COC5=C(C4=N3)C=NC=C5)C6=CC=CC=C6)N)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
