3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
1.3907 -0.9890 0.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 -3.6587 0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 1.2763 -0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 1.9637 -0.1071 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2423 1.0556 0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2771 0.4267 1.1563 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5843 -0.1752 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 2.2059 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 1.0660 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8827 1.5011 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1514 -1.2946 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 2.8139 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 -0.3128 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6644 0.8656 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 1.2791 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 1.5827 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 -2.5813 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3607 -1.6186 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6041 -2.7387 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5491 1.5680 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 -4.2356 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9152 0.4717 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 3.0182 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 1.8803 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 0.4209 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 2.0441 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 1.7555 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 3.7038 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3519 3.2087 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2093 1.2456 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6587 0.5179 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 1.8837 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 -1.7809 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 -3.7329 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9598 0.8858 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4998 1.0762 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 2.4480 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 -4.5956 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -5.0842 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 -3.5056 -0.7517 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 17 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 12 1 0 0 0 0
4 14 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 15 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 14 1 0 0 0 0
13 18 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 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 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
4.2 InChl
InChI=1S/C17H19NO3/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/h3-6,14H,7-10H2,1-2H3/t14-,17-/m0/s1
4.3 InChlKey
QENVUHCAYXAROT-YOEHRIQHSA-N
4.4 Canonical SMILES
CN1CCC23C=CC(=O)CC2OC4=C(C=CC(=C34)C1)OC
4.5 lsomeric SMILES
CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC
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 |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 广西石蒜 |
Guangxi Lycoris |
Lycoris guangxiensis |
| 水仙花 |
Chinese Narcissus Flower |
Narcissus tazetta var. chinensis |
| 雪花莲 |
Snowdrop |
Galanthus nivalis |
7. 相关靶点
8. 相关疾病
