3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-1.5232 1.0763 0.8412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 0.1019 -0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6538 3.7746 0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8494 -1.7090 -0.0794 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.2960 -0.9368 0.1936 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3640 -0.3303 1.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4733 0.3237 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 -2.0274 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7214 -1.0356 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 -1.4563 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3033 1.4188 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7227 -2.6056 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 0.5027 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -1.1412 -0.3294 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5894 -0.6527 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 -1.5267 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1217 2.7208 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1843 1.8246 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 2.9200 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 -1.2419 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 -0.3620 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 -2.8652 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8527 -1.6524 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4404 -0.4878 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 -2.0441 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -1.7671 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 -3.4568 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 -3.0539 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0772 -1.8825 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 -1.0823 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 -0.2709 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5681 -1.8828 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 2.0181 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7689 3.9256 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -0.5717 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 -0.7104 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -2.0895 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 -0.0256 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1764 4.5983 0.2984 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 38 1 0 0 0 0
3 17 1 0 0 0 0
3 39 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 21 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 22 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 26 1 0 0 0 0
11 17 2 0 0 0 0
12 27 1 0 0 0 0
12 28 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 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,14R)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-9,14-diol
4.2 InChl
InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1
4.3 InChlKey
OYSGWKOGUVOGFQ-RBOXIYTFSA-N
4.4 Canonical SMILES
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)O)O
4.5 lsomeric SMILES
CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)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
