3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
2.9501 -1.5525 -1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5778 2.4857 1.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5417 0.8298 -0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5801 -0.1600 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7605 1.2952 0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -1.0205 -0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3521 1.2620 0.0358 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7507 0.6504 -1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4982 -1.1820 -0.2975 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2008 0.2258 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 1.5109 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 -0.4949 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1088 1.5671 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 1.7293 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9824 1.2952 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 0.7299 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 -0.5115 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4355 0.9965 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8220 -2.0953 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0250 -0.1183 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 2.0727 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5749 -3.4140 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4010 -0.2047 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 1.9978 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 0.8760 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 -4.2712 2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1123 -4.1556 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0558 -0.3438 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 1.8439 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 1.3779 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 -1.7262 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 0.1805 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3976 -0.7595 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1353 2.5826 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 1.2009 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3241 0.8682 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 2.5903 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9930 0.9766 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 2.2001 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 -1.9194 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -1.6221 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 2.9541 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 -1.1020 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 2.8292 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4297 -3.6908 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0278 -4.7130 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 -5.0778 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 -4.9316 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -4.6460 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 -3.5419 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 -1.2333 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6599 -0.4672 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1385 -0.2105 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,15S)-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
4.2 InChl
InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1
4.3 InChlKey
DBEYVIGIPJSTOR-FHWLQOOXSA-N
4.4 Canonical SMILES
CC(=CC1C2=C(CC3N1C(=O)C4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C
4.5 lsomeric SMILES
CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C
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
