3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-3.4226 1.9441 1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -0.8841 0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 2.8800 -0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 -4.2991 0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 -2.0121 0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 1.1314 1.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8366 0.2826 2.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 1.0977 0.4328 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0685 1.8810 1.0731 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2867 -0.3719 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 -1.2430 -0.0316 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7904 1.4943 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5924 3.1392 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4455 -2.7119 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 -3.2216 -0.0465 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2138 -2.0090 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 -3.6281 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 2.0536 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 2.0085 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 1.2604 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 1.1582 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 0.4118 -2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 0.3575 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3955 -0.5060 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 -0.5259 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 0.3124 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3479 1.4015 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0490 -0.4991 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 -0.6908 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 -1.0908 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 2.5763 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 1.1731 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 1.0419 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6157 -2.8473 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 -3.2253 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 3.6877 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 3.8398 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6064 -4.4745 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 -2.8069 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 -3.9558 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 -4.5866 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 2.6224 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 1.2954 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4411 -0.2013 -3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -1.1317 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1205 -1.1685 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 16 2 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[[3-[(4-hydroxy-4-methyl-5-oxooxolan-2-yl)methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one
4.2 InChl
InChI=1S/C19H20O7/c1-18(22)8-13(24-17(18)21)9-19(2)15(26-19)10-23-12-5-3-11-4-6-16(20)25-14(11)7-12/h3-7,13,15,22H,8-10H2,1-2H3
4.3 InChlKey
UMYAEKVHXDURJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(OC1=O)CC2(C(O2)COC3=CC4=C(C=C3)C=CC(=O)O4)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
7. 相关靶点
8. 相关疾病
