3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
1.4792 -1.9089 1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 -1.5089 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7491 -2.5588 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3379 1.0776 -1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4602 -3.7552 -0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5062 2.0291 -1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4936 -0.3108 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3179 2.4731 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9810 3.6734 0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -1.2603 0.6220 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6766 -1.1796 0.7019 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6868 -0.0362 0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1410 0.3116 0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6036 -2.5956 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7111 0.5989 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1859 1.2296 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2660 1.1849 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2004 -0.2756 0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3582 -0.3416 -0.6069 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3631 -1.9098 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1407 -1.8489 2.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -1.8061 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 0.1225 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9890 -2.6780 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9173 -0.2693 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3196 0.4456 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8995 2.0686 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1327 0.8109 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7987 -0.8151 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2995 -1.0641 -2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0293 2.7139 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 0.8386 -1.2948 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5359 1.8591 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3294 2.0444 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 2.6406 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8593 0.6119 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 -3.4934 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 2.1148 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 1.4146 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 0.7933 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 2.2133 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -0.3876 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 0.0330 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 -2.8829 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 -1.3191 2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 -1.9399 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 -2.3753 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3081 -2.3229 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 -0.6118 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 -0.0401 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 1.1262 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6621 -0.5708 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 0.7166 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 1.0919 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 2.6936 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5406 -1.8448 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7564 -0.2045 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8545 -0.8026 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 -2.1467 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 -0.8401 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 -0.7756 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0186 3.7777 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9590 0.9506 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 2.1133 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5088 -0.4172 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 20 2 0 0 0 0
4 25 1 0 0 0 0
4 34 1 0 0 0 0
5 24 2 0 0 0 0
6 32 1 0 0 0 0
6 35 1 0 0 0 0
7 32 1 0 0 0 0
7 65 1 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 24 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 28 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 31 2 0 0 0 0
27 55 1 0 0 0 0
28 32 1 0 0 0 0
28 33 2 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 34 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
33 35 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,7R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
4.2 InChl
InChI=1S/C26H30O9/c1-22(2)14-11-15(27)25(5)13(23(14,3)8-7-16(28)34-22)6-9-24(4)18(12-10-17(29)32-20(12)30)33-21(31)19-26(24,25)35-19/h7-8,10,13-14,18-20,30H,6,9,11H2,1-5H3/t13-,14+,18+,19-,20?,23-,24+,25+,26-/m1/s1
4.3 InChlKey
DZWMSKKYNYZQTC-AJLFSXDCSA-N
4.4 Canonical SMILES
CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=CC(=O)OC6O)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(=O)OC6O)C)(C)C)C
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 |
| 黄柏 |
Amur Corktree Equivalent plant: Phellodendron chin |
Phellodendron amurense |
| 黄柏 |
Phellodendron bark |
Cortex Phellodendri |
7. 相关靶点
8. 相关疾病
