3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.8648 -0.2879 0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5469 -0.8391 -1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0516 1.3748 1.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3879 -3.3881 -0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 1.3153 -0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 3.5636 -0.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 0.3753 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 0.1878 0.5644 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8539 -0.0992 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0763 1.4944 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6927 0.6784 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4136 -0.5245 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 -1.8452 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 0.5312 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -2.0551 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6083 0.2585 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 -1.0375 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 -3.1359 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 1.9161 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2391 -4.0334 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 2.9049 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1690 2.6457 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 -0.6296 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 -0.9986 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5468 0.7446 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 2.4456 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 1.2328 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9353 1.6500 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5288 0.7120 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6552 1.6323 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9299 -0.1135 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 -1.5492 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 1.2175 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0847 -1.2407 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 -3.3812 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 2.1487 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 -5.1102 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5079 3.9385 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 32 1 0 0 0 0
3 8 1 0 0 0 0
3 33 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m0/s1
4.3 InChlKey
PEWFWDOPJISUOK-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O
4.5 lsomeric SMILES
CC(C)([C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)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 |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
7. 相关靶点
8. 相关疾病
