3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
1.9222 -0.0649 -0.8598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 0.6671 -1.2260 O 0 5 0 0 0 0 0 0 0 0 0 0
3.3020 -2.1114 0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 2.6777 -0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3260 -0.0033 -0.0321 N 0 3 1 0 0 0 0 0 0 0 0 0
-0.2125 -1.0726 -0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0280 -1.1633 -1.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4713 -1.5434 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1770 0.4071 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8020 -1.4205 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 -2.4926 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 -1.8215 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 1.2546 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 0.8965 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 0.7683 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 -2.8557 0.3653 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0605 -2.5944 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 2.2236 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 2.6113 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7327 -0.1072 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 3.0897 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 2.6549 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7333 -1.0197 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3420 -2.6027 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5551 -1.0077 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5716 -1.9191 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 -1.8978 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -2.4351 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 -3.2860 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -1.7021 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 0.1366 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1095 1.6319 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 -3.9166 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1372 -3.0620 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5237 3.3155 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1242 0.9078 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3329 -0.6603 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6892 -0.6277 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 4.1445 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -2.4178 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 3.2888 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 3.0460 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8505 1.6301 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
3 16 1 0 0 0 0
3 40 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 20 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 12 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 21 2 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 39 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
M CHG 2 2 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,14R)-9-methoxy-4-methyl-4-oxido-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
4.2 InChl
InChI=1S/C17H21NO4/c1-18(20)8-7-17-6-5-12(19)9-14(17)22-16-13(21-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-,18?/m0/s1
4.3 InChlKey
LROQBKNDGTWXET-FVWDGWMTSA-N
4.4 Canonical SMILES
C[N+]1(CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O)[O-]
4.5 lsomeric SMILES
C[N+]1(CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)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
