3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
1.0800 -1.3377 0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 0.7447 -0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5601 -3.6581 0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 2.6134 -0.0907 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5025 0.9393 0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3481 0.0570 1.1537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6113 -0.0369 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0668 2.2347 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 0.3209 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 1.2287 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 -1.3084 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 3.1356 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8769 0.1615 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3779 0.1969 -0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3500 1.5115 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 0.8873 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 -2.4263 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 -0.9689 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 -2.2470 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 2.3896 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 -4.4378 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0350 0.2069 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 2.8362 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 1.9963 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3955 -0.3863 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 1.3212 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 1.7215 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 4.0701 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 3.4493 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 -0.8590 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 1.7724 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3974 1.4334 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 1.1019 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6969 -0.8681 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 -3.0979 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 1.5752 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0819 2.1548 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0619 3.2975 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2402 0.2564 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 -3.9259 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5350 -4.6331 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 -5.3924 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 16 2 0 0 0 0
10 27 1 0 0 0 0
11 17 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
4.2 InChl
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1
4.3 InChlKey
ASUTZQLVASHGKV-IFIJOSMWSA-N
4.4 Canonical SMILES
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
4.5 lsomeric SMILES
CN1CC[C@@]23C=C[C@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)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
