3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 1 0 0 0 0 0999 V2000
-3.8616 0.7822 2.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -2.1343 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0763 2.4519 -0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 0.3250 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6150 -1.9547 -0.3766 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4912 0.3832 -0.6070 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1017 -0.7240 0.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7196 -0.1843 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7648 -1.7024 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 0.3934 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6358 -0.6535 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 -2.1293 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 1.7057 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 -0.8660 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 0.7128 0.9089 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3337 1.8524 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8153 1.5532 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 -0.9496 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 1.4303 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7701 0.2171 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 1.7441 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 -2.2532 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7282 -0.6697 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 0.1034 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 0.1521 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 -2.0879 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0092 -2.2166 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 -1.4566 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0921 -0.8088 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 -2.9115 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1390 -2.5016 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7877 2.5893 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1497 0.8396 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7690 2.8438 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 2.5297 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 0.0645 2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 2.1534 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9956 1.9079 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 -1.9274 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3570 -3.3095 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8622 -1.6847 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 36 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,13R,15R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
4.2 InChl
InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/t10-,14+,17+/m0/s1
4.3 InChlKey
VXTCKUJRGBGTEH-NCAQKEMTSA-N
4.4 Canonical SMILES
COC1=C2CN3CCC4(C3CC(C=C4)O)C2=CC5=C1OCO5
4.5 lsomeric SMILES
COC1=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=CC5=C1OCO5
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 |
| 灌木文殊兰 |
Shrubby Crinum`bush’ or `march lily’ |
Crinum macowanii |
7. 相关靶点
8. 相关疾病
