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
-0.1124 -0.7863 -0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3747 2.6658 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 3.0717 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7302 2.1883 -0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2953 -2.5231 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -1.2317 -0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 0.3021 0.4122 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6023 1.5957 -0.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8595 1.9255 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7696 0.7660 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 -0.1083 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2311 -0.5227 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 0.9538 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 -1.6283 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 -0.2541 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 -0.3389 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4658 -1.4438 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9998 -0.1553 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5353 -0.6322 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2030 -0.7170 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0350 -0.8637 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6978 -2.2633 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7364 0.4346 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 1.5147 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 -2.6347 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 -0.0771 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 -0.2409 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 3.4480 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0657 0.0483 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1732 -0.7428 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 -0.8982 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 2.8813 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9933 -1.7361 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0279 -1.7433 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2056 -3.2334 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7615 -1.2846 0.5885 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 9 2 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 17 1 0 0 0 0
5 22 1 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
18 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 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3/t15-,16+/m0/s1
4.3 InChlKey
LZLGHWHSUZVUFZ-JKSUJKDBSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)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 |
| 茵陈 |
Virgate Wormwood Herb |
Herba Artemisiae Scopariae |
7. 相关靶点
8. 相关疾病
