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
1.7497 -0.5196 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 3.1047 -0.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 0.3788 -1.8086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 2.2689 1.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4376 0.2871 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 -1.0121 2.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3378 -0.6702 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 1.7733 -0.8698 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3231 1.6409 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 0.7887 0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2766 0.6578 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 2.7272 -2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2126 1.7189 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 1.4072 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8871 -0.2246 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 -0.3598 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 1.2787 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0322 0.3953 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9356 -1.3145 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 -1.2618 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 -2.6324 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 -1.3586 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1158 -0.5694 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 2.9944 2.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7812 -2.6460 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 -3.7109 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 -5.1421 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 1.6362 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 1.1210 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1698 2.6724 -3.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 3.7336 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 2.5851 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0212 0.8846 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 1.6479 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 2.6556 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 -0.7992 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5730 3.2202 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5318 0.3194 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 1.8264 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 -1.8520 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8138 -2.0297 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 3.6296 3.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 2.3265 3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 3.6624 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 -2.5149 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 -1.8303 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 -3.5730 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8065 -3.5649 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 -5.5952 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 -5.6943 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9470 -5.2695 -0.0669 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,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (E)-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-OEQDPHDDSA-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
