3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
-3.9935 -0.8487 1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 2.7192 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 2.9983 0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 -1.6344 -0.7162 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 1.3441 0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 -1.2849 -0.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3785 0.2238 -0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4674 -2.0708 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 0.6905 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 -1.5628 1.0222 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1362 -0.2842 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4661 0.9690 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 0.1143 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -3.0370 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1731 0.4160 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 -2.5379 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 -0.8475 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 -2.2213 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8118 2.3294 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 -0.2330 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1885 1.1461 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 -0.5937 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2354 2.1316 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9207 0.3540 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 1.7200 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5271 -1.5620 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 0.3992 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6023 -3.1439 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 -1.9364 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 0.9216 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7460 1.6348 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 -1.2380 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9202 -3.4227 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 -3.1676 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -3.6494 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 0.8956 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 -3.5430 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 -2.9446 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 -1.6102 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 3.1520 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 3.6295 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9787 0.1216 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3020 2.4219 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 41 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylic acid
4.2 InChl
InChI=1S/C20H18N2O3/c1-11-15-9-22-7-6-13-12-4-2-3-5-17(12)21-19(13)18(22)8-14(15)16(10-25-11)20(23)24/h2-7,10-11,14-15H,8-9H2,1H3,(H,23,24)/t11-,14-,15-/m0/s1
4.3 InChlKey
UFDPRYZHVYKRKM-CQDKDKBSSA-N
4.4 Canonical SMILES
CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)O
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
