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
-1.6725 0.0324 0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 -1.9103 -0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2389 2.8183 0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -0.2391 -0.1336 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3678 -1.1090 0.1847 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8400 -1.1236 1.1761 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4182 0.3718 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 -1.6815 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 -2.4007 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0596 -1.8334 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7865 0.9391 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9436 -1.5775 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 1.1578 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 -2.7293 -0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7203 0.5769 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 -2.5335 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 2.2862 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1629 2.5331 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 3.0899 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 0.4715 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2908 2.8610 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4986 -1.0039 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4477 -2.7462 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -1.2097 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 -2.2881 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 -3.2361 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 -1.7588 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6984 -2.1497 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8590 -2.1063 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 -3.7701 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 0.0035 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3765 1.3933 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2039 -2.9892 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 3.1897 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2265 4.1572 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 0.7407 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 1.3917 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5555 -0.1363 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5430 -2.1943 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 1.8498 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9973 3.4751 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1694 3.3108 0.1348 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 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,14R)-9-methoxy-4-methyl-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
4.3 InChlKey
ASUTZQLVASHGKV-JDFRZJQESA-N
4.4 Canonical SMILES
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
4.5 lsomeric SMILES
CN1CC[C@@]23C=C[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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白水仙 |
Paper-white Narcissus |
Narcissus papyraceus |
| 大良姜 |
Galanga Galangal |
Alpinia galanga |
| 大一枝箭 |
Golden Lycoris |
Lycoris aurea |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
| 生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
| 石蒜 |
Shorttube Lycoris Equivalent plant: Lycoris chinen |
Lycoris radiata [Syn. Amaryllis radiata] |
| 水仙根 |
Chinese Narcissus Bulb |
Narcissus tazetta var. chinensis |
| 雪花莲 |
Snowdrop |
Galanthus nivalis |
| 雪片莲 |
Spring Snowflake |
Leucojum vernum |
7. 相关靶点
8. 相关疾病
