3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-1.6938 -0.7051 0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.3655 2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8664 0.3303 1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 2.0886 -2.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 0.4831 -0.4729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6969 -1.5630 -1.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3863 -0.2910 0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 1.6230 0.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4204 1.6236 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 0.6148 -0.2196 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2343 0.5817 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 2.6180 2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1616 1.9589 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 1.3231 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9253 -0.2008 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 -0.2444 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 1.2855 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 0.5008 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 -1.6994 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 -1.0410 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8450 -3.0048 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 -1.0521 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 -0.2713 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 3.4399 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9505 -3.8178 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0775 -3.3571 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9824 -2.5889 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 2.6294 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 0.8178 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5016 3.6316 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9448 2.6446 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 2.3235 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 1.9751 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 2.9317 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 1.1961 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4080 -0.7640 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3302 2.1852 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3665 0.0861 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 1.8586 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 -1.6235 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 -1.6442 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 3.6121 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 4.1008 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3069 3.6790 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 -4.7734 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0037 -4.0299 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7356 -3.2709 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 -4.3070 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2185 -3.1967 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -1.6422 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9199 -2.3667 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 9 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 19 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18+/m1/s1
4.3 InChlKey
BAHUBXAYVOCLNA-PWZGUCPHSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@@H](C(C)(C)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 |
| 大皂荚 |
Gleditsiae Fructus |
- |
| 独活 |
Doubleteeth Pubescent Angelica Root |
Radix Angelicae Pubescentis |
7. 相关靶点
8. 相关疾病
