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
-1.0182 1.1504 -0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4777 3.5091 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5122 -0.2154 -0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 -2.6687 -0.2248 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 0.2785 -0.2588 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3933 1.2676 -1.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0884 -0.7210 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4037 -0.2819 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 2.7255 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 0.9060 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1313 -0.1382 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 3.2071 0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1484 -2.0255 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 -1.3996 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4177 2.1997 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 -2.6690 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 -0.8035 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0684 -2.7157 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2935 -2.1114 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 0.5058 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 0.9864 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1022 0.5412 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0868 -0.6548 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 3.3647 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 2.8243 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 0.2609 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 4.1344 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 -1.5916 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 -1.0815 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7076 2.5474 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8115 -2.2202 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -3.7208 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 -3.3948 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0780 -3.7352 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 -2.6754 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 3.8721 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4362 -0.1628 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1073 0.9181 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5594 1.3311 0.8219 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 12 1 0 0 0 0
2 36 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 33 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 14 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 15 2 0 0 0 0
10 26 1 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 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 34 1 0 0 0 0
19 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,14R)-9-methoxy-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/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1
4.3 InChlKey
AIXQQSTVOSFSMO-RBOXIYTFSA-N
4.4 Canonical SMILES
COC1=C2C3=C(CNCCC34C=CC(CC4O2)O)C=C1
4.5 lsomeric SMILES
COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 大雪花莲 |
Giant Snowdrop |
Galanthus elwelii |
| 广西石蒜 |
Guangxi Lycoris |
Lycoris guangxiensis |
| 假水仙 |
False Narcissus |
Narcissus pseudonarcissus ssp. pseudonarcissus |
| 日本文殊兰 |
Japanese Crinum |
Crinum asiaticum var. japonicum |
| 塞拉利昂水仙 |
- |
Narcissus leonensis |
7. 相关靶点
8. 相关疾病
