3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
0.9605 1.3476 0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 -3.3435 0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0396 -0.4721 -1.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 -1.8288 2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4119 2.7090 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 0.3221 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 2.8815 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 0.5090 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 3.4031 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 3.3411 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 1.8544 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 -0.9692 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 -0.6060 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -2.0761 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 -1.8947 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 -1.1725 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 -0.5947 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4697 -0.7814 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 -3.9191 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7032 -0.2695 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6390 0.7849 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9350 -0.8393 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8067 1.2696 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1028 -0.3549 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0385 0.6997 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1537 3.8927 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 4.4696 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3268 2.9371 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 3.3029 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 2.8307 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 4.4049 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 3.2402 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 2.0185 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -2.7627 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -0.0674 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 -1.3538 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 -1.3501 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 -4.9141 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4601 -4.0215 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 -3.3146 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 1.2731 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 -1.6626 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7578 2.0939 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0621 -0.7985 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9478 1.0777 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 3 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(5-hydroxy-7-methoxy-2,2-dimethylchromen-8-yl)-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C21H20O4/c1-21(2)12-11-15-17(23)13-18(24-3)19(20(15)25-21)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3
4.3 InChlKey
SFTIQDFUHUUCIC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C(=C(C=C2O)OC)C(=O)C=CC3=CC=CC=C3)C
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
