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
-1.7424 -0.6118 0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -2.9698 -0.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 1.8141 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2317 0.9422 0.3018 N 0 0 2 0 0 0 0 0 0 0 0 0
0.6272 -0.9755 0.2741 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5958 -1.4111 1.1438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1875 0.4317 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 -1.0670 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 -2.8997 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7252 -1.7577 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1731 0.5481 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 -0.5238 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 1.5160 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 -3.3599 -0.4239 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3770 1.4108 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0550 -2.8011 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8695 1.7228 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 2.7212 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 2.8226 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 1.3723 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 3.0754 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4234 -1.1863 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -0.5487 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 -2.1207 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1298 -3.4792 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 -3.1013 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 -1.4366 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -0.8143 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 -1.0314 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 -4.4548 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 2.4168 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4981 0.7925 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0699 -3.2758 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7390 3.5986 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6087 3.7918 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0239 0.9515 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6778 2.4650 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2642 1.0743 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 -3.3372 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 3.8561 0.7601 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7769 3.3515 -0.9486 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8840 2.9641 0.3664 H 1 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
M ISO 3 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,14R)-4-methyl-9-(trideuteriomethoxy)-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-/m0/s1/i2D3
4.3 InChlKey
ASUTZQLVASHGKV-WGBMMLDESA-N
4.4 Canonical SMILES
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C2C3=C(CN(CC[C@]34C=C[C@@H](C[C@@H]4O2)O)C)C=C1
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
