3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
0.3616 -0.8673 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 2.7118 0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 2.8043 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5096 1.6520 -0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5477 -3.0872 0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8782 -0.6180 0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 0.3237 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1293 1.5418 -0.3275 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7978 0.0728 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 1.7120 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 0.4610 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 -0.7568 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 0.4921 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5949 0.0607 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 -0.1474 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 -1.9503 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 -0.7036 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 -1.9226 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9660 -0.1716 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 -0.3797 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5402 -0.3919 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3997 -0.8358 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0597 0.4762 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0909 1.4378 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1624 0.2305 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 -0.1532 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 -2.8995 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2552 3.4465 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6047 -0.6875 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5818 -0.1797 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 -0.5457 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9138 2.4161 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9236 -3.8317 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4774 -0.9985 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9821 -1.7409 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2695 0.0459 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 18 1 0 0 0 0
5 33 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
15 20 2 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3/t15-,16+/m0/s1
4.3 InChlKey
CKDYDMSDCNQHEB-JKSUJKDBSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
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 |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
7. 相关靶点
8. 相关疾病
