3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
1.1493 1.3539 -0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 -0.4500 1.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 -2.7483 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 3.3011 -0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 0.0355 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0849 -0.6944 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 0.6152 0.5829 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1333 -0.0261 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 -2.0587 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3013 -0.6855 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 1.6854 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 -2.7368 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -2.0531 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 0.0733 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1595 1.3176 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5440 1.3802 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 2.1008 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 2.9234 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 -3.3335 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 -0.6189 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 0.8441 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 1.0228 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 -3.8009 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 -2.5994 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 -0.4368 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8386 2.1544 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 1.0229 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7660 0.4887 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2879 -0.9473 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4625 1.9534 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 3.1964 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 3.6942 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 -3.5494 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -4.2732 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 -2.6656 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 29 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 10 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,12,16H,1,8H2,2-3H3/t12-/m0/s1
4.3 InChlKey
SQSRYWNOKPJENY-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(=C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
4.5 lsomeric SMILES
CC(=C)[C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)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 |
| 茺蔚子 |
Motherwort Fruit |
Fructus Leonuri |
| 蛇床子 |
Common Cnidium Fruit |
Fructus Cnidii |
| 小叶九里香 |
Littleleaf Common Jasminorange |
Murraya paniculata var. exotica |
7. 相关靶点
8. 相关疾病
