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
0.6475 2.2403 -2.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1239 -2.3275 1.9493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 -2.9026 -1.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 -1.7346 -1.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8376 2.4398 0.2544 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4958 2.0046 -0.6903 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 0.3114 0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1070 1.5345 -0.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6788 -0.8971 0.2124 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9676 -0.3741 -0.5093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0513 0.9765 1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 1.0944 -1.8749 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6354 0.2014 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3839 2.4273 1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 0.0531 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2699 2.1358 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 0.6930 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 1.0577 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0637 -1.7816 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 -1.8750 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5025 -0.9528 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 0.3805 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7665 1.0831 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 -0.9461 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5186 0.0665 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2854 -1.0085 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3558 -3.9003 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 -1.2112 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 0.5513 2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7771 0.9151 2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 0.5511 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 0.7248 -2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 -0.6206 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 3.0451 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 2.8447 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7377 2.7111 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 2.7779 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6055 2.4938 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 -1.2530 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 -2.6192 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 -1.7223 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 1.9209 -3.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3223 1.1642 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 1.8739 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 -2.8871 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -1.7200 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6003 0.0657 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 -1.2645 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 -1.0430 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7962 -1.8067 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 -4.6606 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 -3.4557 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5331 -4.3743 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 42 1 0 0 0 0
2 19 1 0 0 0 0
2 45 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
18 23 2 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
4.2 InChl
InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27-2/h3-7,15,17,22,24-25H,8-12H2,1-2H3/b13-3-/t15-,17-,19?,20-,21-/m0/s1
4.3 InChlKey
VZZBVNLFHYEUHM-MEASUVLSSA-N
4.4 Canonical SMILES
CC=C1CN2CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45
4.5 lsomeric SMILES
C/C=C\1/CN2CC[C@@]34[C@@]2([C@H](C[C@@H]1C3(CO)C(=O)OC)O)NC5=CC=CC=C45
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
