3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 0 0 0 0 0 0999 V2000
-5.4486 2.2056 1.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 2.4398 -1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1718 -0.9748 -2.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 -1.2631 2.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4828 1.3024 -2.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5813 0.7576 2.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 -1.3851 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 -2.0660 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 -1.3602 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 -1.0524 -1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2485 -1.6992 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 -0.4081 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -1.3328 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1157 -1.6655 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9955 -2.3459 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5934 -0.4233 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0826 -2.2690 -2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0101 0.3670 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9996 -1.7079 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0600 0.5347 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2428 -2.7978 2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9780 1.4105 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1016 -2.7791 1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 -0.8952 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6070 -0.3839 -2.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 1.4973 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 0.1280 2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 0.5451 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2334 -0.1911 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5133 1.7621 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 1.6185 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 -0.4088 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 1.0243 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 0.7023 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3718 2.8526 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9854 -3.9988 2.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 2.7092 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 -3.5567 -2.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3022 3.0838 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4187 3.1759 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1838 3.5982 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3208 3.2498 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1587 -2.8427 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 -2.6060 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7644 -0.3531 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4294 -0.4273 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0659 -0.9399 -3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 -2.4682 -3.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 -3.1586 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -2.8736 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4240 -0.9184 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5297 -1.2322 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6291 -3.6564 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2760 -1.0954 3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 -0.3592 -3.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8640 0.7068 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 1.2671 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6896 -4.3727 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5457 -3.7490 3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 -4.8235 2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 -4.2495 -3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 -3.9522 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7705 3.7984 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9058 3.9813 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5433 4.0685 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7696 4.3874 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8818 2.9280 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6964 3.5953 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0035 2.4824 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9247 4.0971 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 39 1 0 0 0 0
2 26 1 0 0 0 0
2 40 1 0 0 0 0
3 29 2 0 0 0 0
4 32 2 0 0 0 0
5 33 2 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 17 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 18 2 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 38 2 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 26 1 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 30 2 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
25 55 1 0 0 0 0
26 31 2 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 33 1 0 0 0 0
30 33 1 0 0 0 0
30 35 1 0 0 0 0
31 34 1 0 0 0 0
31 37 1 0 0 0 0
32 34 1 0 0 0 0
35 39 2 0 0 0 0
35 41 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
37 40 2 0 0 0 0
37 42 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
39 63 1 0 0 0 0
40 64 1 0 0 0 0
41 65 1 0 0 0 0
41 66 1 0 0 0 0
41 67 1 0 0 0 0
42 68 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2,11,28-trimethyl-19-methylidene-13,30-dioxaheptacyclo[21.11.0.06,18.07,15.010,14.024,32.027,31]tetratriaconta-1(23),2,6(18),7(15),10(14),11,16,24(32),27(31),28,33-undecaene-8,9,25,26-tetrone
4.2 InChl
InChI=1S/C36H28O6/c1-17-7-5-9-24-22(12-14-26-30(24)34(40)32(38)28-20(4)16-42-36(26)28)18(2)8-6-10-23-21(17)11-13-25-29(23)33(39)31(37)27-19(3)15-41-35(25)27/h8,11-16H,1,5-7,9-10H2,2-4H3/b18-8-
4.3 InChlKey
SXQCYGZVSVUMEL-LSCVHKIXSA-N
4.4 Canonical SMILES
CC1=CCCC2=C(C=CC3=C2C(=O)C(=O)C4=C3OC=C4C)C(=C)CCCC5=C1C=CC6=C5C(=O)C(=O)C7=C6OC=C7C
4.5 lsomeric SMILES
C/C/1=C/CCC2=C(C=CC3=C2C(=O)C(=O)C4=C3OC=C4C)C(=C)CCCC5=C1C=CC6=C5C(=O)C(=O)C7=C6OC=C7C
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 |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 甘西鼠尾草 |
Przewalsk Sage |
Salvia przewalskii |
7. 相关靶点
8. 相关疾病
