3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 1 0 0 0 0 0999 V2000
-0.9472 -2.2094 -0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0521 -1.2537 2.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 1.7506 0.8903 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7279 -0.0992 -0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6446 -2.9565 -1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5363 2.1580 -0.6841 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.5928 0.6845 -0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8021 0.0328 0.6682 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2561 -1.4269 0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0637 0.3791 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7731 -1.5417 1.1151 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8049 1.4515 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 2.4102 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -0.0242 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -0.5998 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1988 -1.1121 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 2.9311 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 0.9795 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 -2.1738 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 -1.1953 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8878 0.8703 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 -0.1856 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0241 1.1306 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 0.2566 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9767 0.5620 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 -1.8839 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 -2.5650 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 1.0606 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 1.9509 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3673 2.1839 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0118 3.4559 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -0.7076 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7411 4.0018 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8355 2.8066 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 2.6708 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 1.8178 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -1.9126 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -2.0191 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7472 0.9197 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4768 1.8327 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 37 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
4.2 InChl
InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1
4.3 InChlKey
DGQPIOQRPAGNGB-DANNLKNASA-N
4.4 Canonical SMILES
CN1CCC2=CC(C3C(C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O
4.5 lsomeric SMILES
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)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 |
| 孤挺花 |
Jersey Lily |
Amaryllis belladonna |
| 日本扁柏 |
Hinoki False Cypress |
Chamaecyparis obtusa |
| 石蒜 |
Shorttube Lycoris Equivalent plant: Lycoris chinen |
Lycoris radiata [Syn. Amaryllis radiata] |
| 苏门答腊文殊兰 |
Lovely Crinum |
Crinum amabile |
| 天仙子 |
Henbane Seed |
Semen Hyoscyami |
| 亚洲文殊兰 |
Grand Crinum |
Crinum asiaticum |
| 窄叶南洋杉 |
Candelabar Tree |
Araucaria angustifolia |
| 知母 |
rhizome of Common Amarrhe |
Rhizoma Anemarrhee |
7. 相关靶点
8. 相关疾病
