3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-0.0898 -0.3357 1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 1.3628 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 -3.1768 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 2.6795 0.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 0.6360 -0.2617 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.8673 1.0861 0.2907 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7711 0.9283 1.3931 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1080 -0.3711 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 1.8174 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2470 2.0716 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 1.7621 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0429 -1.1064 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3332 1.9189 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 2.3324 0.0457 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1603 -1.0004 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1145 2.2956 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3019 -0.2310 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9625 -2.4785 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0939 -2.3997 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -3.1292 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3729 0.9035 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 1.6657 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -4.5944 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 0.5805 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4301 0.8790 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6421 -0.7378 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3234 -0.1410 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -1.7579 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8759 -1.4594 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 0.8603 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4016 1.3406 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7959 2.8404 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 1.8377 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2623 2.9832 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 1.7928 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 2.5903 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0977 2.4231 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 3.3413 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 2.7271 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9452 0.3298 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 -0.9728 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8870 -2.9412 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 -4.2037 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9450 1.5102 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9327 -0.0307 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3512 1.4253 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7665 -5.0578 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 -4.8616 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 -4.9867 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7937 1.9016 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6064 -1.0015 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3671 0.0913 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 -2.7850 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5714 -2.2538 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 22 2 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 2 0 0 0 0
11 35 1 0 0 0 0
12 18 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] benzoate
4.2 InChl
InChI=1S/C24H25NO4/c1-25-13-12-24-11-10-18(28-23(26)16-6-4-3-5-7-16)14-20(24)29-22-19(27-2)9-8-17(15-25)21(22)24/h3-11,18,20H,12-15H2,1-2H3/t18-,20-,24-/m0/s1
4.3 InChlKey
JKVNJTYHRABHIY-WXVUKLJWSA-N
4.4 Canonical SMILES
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)OC(=O)C5=CC=CC=C5
4.5 lsomeric SMILES
CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)OC(=O)C5=CC=CC=C5
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
