3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
4.3433 1.1813 0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3740 -3.8081 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 -0.3358 -2.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7617 -0.6387 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 -1.5198 -0.1729 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 2.1840 -0.7672 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -1.0972 0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -0.2563 -0.7515 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1295 -0.5396 0.7164 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5945 0.8733 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 -1.6770 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3876 0.7898 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8959 0.0375 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7221 -0.3674 -2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 2.1280 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 -2.6599 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -2.4054 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6343 -0.5654 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 2.9726 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9004 -0.9620 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 2.7154 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6328 4.3618 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1956 -0.4373 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4607 -0.7173 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0537 -0.9181 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3716 4.1035 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4710 4.9129 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5815 -0.4616 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8465 -0.7412 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4069 -0.6134 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4113 -0.7987 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4366 -1.8169 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 0.9858 -2.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4048 -1.4548 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1486 -2.4539 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1392 -0.6510 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 -2.6388 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 -1.7343 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 -1.2083 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 -0.5071 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 0.5361 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 2.5323 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8097 -3.1745 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -2.4647 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8984 -0.0388 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 -1.7925 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 2.1130 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 4.9929 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -0.3112 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 -0.8153 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0487 -1.8235 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9204 -0.0732 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 4.5521 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 5.9885 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 -0.8495 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4708 0.1178 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2088 -0.7710 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5937 -1.6516 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7278 -2.5604 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 0.9202 -3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 1.5888 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1465 1.4607 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9452 -2.3361 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8765 -1.0038 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1349 -0.7136 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6814 -3.3627 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4295 -2.7106 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8656 -1.7561 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 2 0 0 0 0
3 28 1 0 0 0 0
3 33 1 0 0 0 0
4 30 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 42 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 22 2 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
22 27 1 0 0 0 0
22 48 1 0 0 0 0
23 28 1 0 0 0 0
23 49 1 0 0 0 0
24 29 2 0 0 0 0
24 50 1 0 0 0 0
25 31 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
4.2 InChl
InChI=1S/C28H33N3O4/c1-6-13-30-16-24(32)31-15-20(18-11-12-22(35-17(2)3)23(14-18)34-5)25-19-9-7-8-10-21(19)29-26(25)28(31,4)27(30)33/h7-12,14,17,20,29H,6,13,15-16H2,1-5H3/t20?,28-/m0/s1
4.3 InChlKey
ANUGQSADVCDYNU-GPIXMLASSA-N
4.4 Canonical SMILES
CCCN1CC(=O)N2CC(C3=C([C@]2(C1=O)C)NC4=CC=CC=C43)C5=CC(=C(C=C5)OC(C)C)OC
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
