3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
3.3491 0.3285 0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 -0.5979 -1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9631 1.2710 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7016 1.2252 1.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2287 -0.7707 -2.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 -0.1979 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 0.5290 3.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4318 -2.6488 0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4254 -4.2652 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 -3.9916 1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4927 2.8083 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0359 0.4393 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6056 1.1743 0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8373 0.1435 -1.4549 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4270 0.4614 1.3834 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6892 -0.4850 -0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9044 1.2394 2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4303 -1.1366 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2420 -0.4064 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 -0.9765 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -0.9440 -0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8631 -2.2674 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 -1.8825 0.8737 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0728 -2.8336 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -2.4337 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 0.9843 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3247 -3.0026 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3950 0.0609 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5348 2.0311 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4718 0.9266 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 0.1148 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2485 3.0355 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5137 1.8507 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3966 1.0388 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4762 1.9068 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 3.2227 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 4.0484 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5728 -0.4857 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 2.2084 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 1.0595 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7158 -0.5412 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9865 -1.4848 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6707 1.3551 3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 2.2314 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7045 1.4515 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 -1.5238 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9405 0.3120 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -1.5913 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1173 -1.3584 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 -3.0190 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9577 1.0815 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 1.1537 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 0.4318 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 1.9699 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 0.9066 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -0.5549 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5553 -3.0694 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4260 -4.5603 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 2.5264 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1400 1.0724 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0060 2.4149 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 3.3260 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 4.1438 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1564 3.8784 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 5.0593 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5393 3.9950 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0641 2.7077 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 45 1 0 0 0 0
4 13 1 0 0 0 0
4 47 1 0 0 0 0
5 14 1 0 0 0 0
5 48 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 17 1 0 0 0 0
7 53 1 0 0 0 0
8 23 1 0 0 0 0
8 57 1 0 0 0 0
9 27 1 0 0 0 0
9 58 1 0 0 0 0
10 24 2 0 0 0 0
11 35 1 0 0 0 0
11 67 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 25 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 28 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 54 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 34 2 0 0 0 0
31 56 1 0 0 0 0
32 36 1 0 0 0 0
32 37 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1
4.3 InChlKey
GRDZTDZJQRPNCN-YIANMRPHSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)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 |
| 关黄柏 |
Phellodendri Amurensis Cortex |
- |
| 贯叶金丝桃 |
Herbahypericiperforati |
- |
| 黄柏 |
Amur Corktree Equivalent plant: Phellodendron chin |
Phellodendron amurense |
| 九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
| 日本黄柏 |
JapanCorktree |
Phellodendron japonicum |
7. 相关靶点
8. 相关疾病
