3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.2481 -2.5978 -0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 1.9178 1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 1.5844 1.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7226 0.8114 -2.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 -0.5907 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 0.3569 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 -0.7259 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 0.1601 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 0.8839 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 1.2923 0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2914 1.7256 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 1.6992 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 -1.1287 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5913 -0.4724 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 -1.3664 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 0.8528 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 -1.0455 0.5701 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6934 -1.3325 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6030 -1.2134 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 -1.9845 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 2.3284 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 -2.1828 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 -2.5197 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8218 -0.4495 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 1.7146 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6009 2.2825 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3462 1.3369 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5951 0.9497 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 2.3002 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 2.2720 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 2.7238 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 1.2877 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4596 -0.9437 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 -2.4087 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7828 -1.2125 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 -0.9648 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 -0.7928 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6776 -1.0213 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4737 -2.3001 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -2.8430 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 2.8378 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 3.1354 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 -3.1794 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 -3.1014 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2755 -2.9937 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7859 -0.9668 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 0.6104 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 -0.5308 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 2.7464 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 3.3251 -2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 1.7128 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 2.2140 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 49 1 0 0 0 0
3 16 2 0 0 0 0
4 25 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 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 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one
4.2 InChl
InChI=1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1
4.3 InChlKey
KZLPKGGMSDHTRS-YTEVENLXSA-N
4.4 Canonical SMILES
CC1COC2=C1C(=O)C(C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O
4.5 lsomeric SMILES
C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)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 |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
7. 相关靶点
8. 相关疾病
