3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-3.5567 -0.1077 -0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 1.2024 1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 -1.4870 -0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0272 3.0640 0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 -3.6533 -0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6901 -0.8628 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 -0.0228 0.8236 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6491 0.3403 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4205 -2.1903 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4587 -1.1131 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7661 0.7931 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 -0.1315 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0229 2.1340 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7489 -0.8214 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 0.2615 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3316 2.5466 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3720 1.6136 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 0.0129 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1478 -0.7498 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 -2.4723 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8464 -2.0316 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 3.6752 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7472 -0.5684 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1945 1.1112 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 -0.5127 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 -2.9204 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 -2.6697 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2529 -2.0606 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 -1.9119 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 -0.2102 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7683 -1.4287 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 1.6662 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 -1.7587 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3385 -1.0134 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 3.5965 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 1.9555 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5609 -0.5074 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8658 0.9729 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1078 0.2387 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1695 -0.4477 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 -2.7922 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 4.1312 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 2.9496 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 4.4604 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 32 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 13 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 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
8 11 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
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(3-ethoxy-2-hydroxy-3-methylbutyl)-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C17H22O5/c1-5-21-17(2,3)14(18)10-12-13(20-4)8-6-11-7-9-15(19)22-16(11)12/h6-9,14,18H,5,10H2,1-4H3
4.3 InChlKey
ZEJUDJOXRYEYKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(C)(C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)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
7. 相关靶点
8. 相关疾病
