3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
0.4734 1.9159 0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 2.6578 -0.4136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3040 2.1127 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2748 -3.2376 0.3719 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.8951 -0.0600 0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8420 1.3276 0.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6309 0.0710 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -0.2790 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4989 -1.1325 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 2.3404 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 0.6022 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 1.6792 0.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2656 0.8809 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 -2.5641 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 -1.4271 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 -2.7035 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 0.9670 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 -1.3528 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -0.1673 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 -4.6754 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 3.0447 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9841 1.2067 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 -0.8736 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 0.7625 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5173 -0.8354 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9365 -1.1638 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 3.1384 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 2.8635 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4013 0.9766 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7348 -0.2276 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 1.2320 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 -3.1294 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1605 -2.5955 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -2.5675 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2713 -3.4439 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 -2.2212 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 3.3247 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 -0.1445 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4531 -5.2128 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 -4.8797 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0431 -5.1049 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 3.9071 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 3.3859 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1038 2.5912 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 16 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 9 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 15 2 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 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol
4.2 InChl
InChI=1S/C17H23NO3/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/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17-/m0/s1
4.3 InChlKey
GJRMHIXYLGOZSE-JDFRZJQESA-N
4.4 Canonical SMILES
CN1CCC23CCC(CC2OC4=C(C=CC(=C34)C1)OC)O
4.5 lsomeric SMILES
CN1CC[C@@]23CC[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
