3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.6608 -0.1550 -1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 -0.5465 2.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 -1.3833 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 2.3564 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -3.1537 -0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0587 -0.4545 -0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0857 0.4823 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1664 -0.3731 0.9398 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3936 0.0055 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1408 1.8502 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2821 -1.3850 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 0.8594 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 2.7219 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 2.2292 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 -0.3148 -2.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 -2.8436 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 0.2940 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 -0.9906 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 -1.0225 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 -1.9470 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 0.0028 -3.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 3.7679 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 -1.4916 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 0.6190 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 3.7958 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 2.9236 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 0.3609 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 -1.3478 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 -3.1106 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8067 -3.4861 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3563 -3.0817 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 0.9557 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 -0.4705 2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 0.0584 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3639 -1.7091 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9880 -1.4519 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -0.1201 -4.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 -0.6468 -3.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 1.0321 -3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6136 3.9938 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 4.3100 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 4.1056 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 33 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 21 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3
4.3 InChlKey
GDLSTIJVZWVVPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O
4.5 lsomeric SMILES
-
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 |
| 小叶九里香 |
Littleleaf Common Jasminorange |
Murraya paniculata var. exotica |
7. 相关靶点
8. 相关疾病
