3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
2.4816 1.1473 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5728 -1.3860 -0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 -3.0510 -1.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9310 1.0312 -1.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 2.6762 1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1097 2.7141 0.7877 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 4.2963 1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 -4.9789 -0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 -2.3726 1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -5.1364 -0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1443 0.7365 2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 -0.5910 2.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 2.0788 -1.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4238 0.7533 -1.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5403 0.9143 -1.2605 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8909 1.1862 -0.5937 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9381 2.6032 -0.0219 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7022 2.8986 0.8278 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4181 2.5060 0.0971 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4257 -0.5308 -1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 -2.7580 -0.9852 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6412 -3.6451 0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4011 -3.6190 1.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1100 -3.7897 0.3534 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0880 -2.8764 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 2.3694 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6831 1.3801 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 1.0778 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 3.0577 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 1.7676 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6895 2.7598 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7643 0.0289 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -0.2800 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 0.4099 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8073 1.4587 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8887 0.1078 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8822 -1.2719 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6557 -0.8815 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1536 -1.5699 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0203 -1.2213 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4057 1.5647 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0775 0.4691 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0389 3.3477 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7769 2.3777 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2776 3.1653 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 -0.7542 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4380 -0.6692 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 -2.9798 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5156 -3.3158 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4707 -4.4207 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -3.5689 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 -3.1142 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9959 -1.8254 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7797 1.0879 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8818 2.6558 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8432 4.4539 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7107 -4.9749 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1479 -2.2858 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1373 -5.2146 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 3.8447 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0584 3.3147 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 -1.8239 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 0.0531 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7396 -2.3430 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9667 -1.5713 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4897 -2.0153 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6742 -0.3444 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8104 1.4166 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 54 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
6 55 1 0 0 0 0
7 18 1 0 0 0 0
7 56 1 0 0 0 0
8 22 1 0 0 0 0
8 57 1 0 0 0 0
9 23 1 0 0 0 0
9 58 1 0 0 0 0
10 24 1 0 0 0 0
10 59 1 0 0 0 0
11 27 1 0 0 0 0
11 63 1 0 0 0 0
12 32 2 0 0 0 0
13 35 2 0 0 0 0
14 36 1 0 0 0 0
14 68 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 2 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 37 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 38 2 0 0 0 0
37 39 2 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
39 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C26H28O14/c1-8-2-3-9-14(16(8)28)17(29)10-4-5-12(20(32)15(10)18(9)30)39-26-24(36)22(34)21(33)13(40-26)7-38-25-23(35)19(31)11(27)6-37-25/h2-5,11,13,19,21-28,31-36H,6-7H2,1H3/t11-,13-,19+,21-,22+,23-,24-,25+,26-/m1/s1
4.3 InChlKey
UVLAQGRQOILFBG-UHCLWRNRSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O
4.5 lsomeric SMILES
CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)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 |
| 巴豆 |
Croton Fruit |
Fructus Crotonis |
| 巴戟天 |
Morindae Officilis Radix |
- |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 木通 |
Akebia, Clematis stem |
Caulis Aristolochiae seu Clematis |
| 全缘叶波罗密 |
Integrifolious Artocarpus |
Artocarpus integrifolia |
| 染色桑 |
Tinctorial Mulberry |
Morus tinctoria |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
| 桑枝 |
Mulberry Twig |
Ramulus Mori |
7. 相关靶点
8. 相关疾病
