3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-3.6584 -0.9053 -1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 1.0076 0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -0.5852 0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 1.2535 1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 0.5874 -0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0888 -2.4053 1.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6409 -2.5936 0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7392 0.0400 -0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 -2.6379 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 3.0926 -1.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 0.2163 0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3898 -0.2452 -1.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8812 1.4465 0.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5849 1.0669 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 2.0995 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4865 0.6028 0.4690 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4450 -1.1993 -1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 2.3895 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 -0.2952 0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1186 2.2208 2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4577 -1.6154 0.5064 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9685 -1.3816 0.5221 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3732 -0.3107 -0.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5018 0.9382 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6430 -2.0958 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 1.9753 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 -2.6665 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 -0.5279 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6442 1.4132 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 0.9694 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0957 2.3766 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 3.0076 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 1.2818 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -2.0101 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5678 -0.6628 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 -1.6616 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 3.2043 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7426 1.7880 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 0.1680 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 2.8388 2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 -2.1832 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 -1.1176 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 -0.7143 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 1.4104 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 2.3102 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 1.5738 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3418 -1.9194 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3409 -2.8643 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3805 -2.8436 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0148 -3.6204 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6984 -1.9819 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8226 0.4121 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 3.7372 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 52 1 0 0 0 0
9 25 2 0 0 0 0
10 26 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
4.2 InChl
InChI=1S/C17H26O10/c1-8(19)27-16(2)3-4-17(23)5-6-24-15(13(16)17)26-14-12(22)11(21)10(20)9(7-18)25-14/h5-6,9-15,18,20-23H,3-4,7H2,1-2H3/t9-,10-,11+,12-,13-,14+,15+,16+,17+/m1/s1
4.3 InChlKey
BZSUBLJAJWNODC-JKWMHSRGSA-N
4.4 Canonical SMILES
CC(=O)OC1(CCC2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)C
4.5 lsomeric SMILES
CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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 |
| 白毛夏枯草 |
all - grass of Decumbent Bugle |
Herha Ajugae Ciliatae |
| 玳玳花 |
Citrus Aurantium |
- |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 杜仲 |
Eucommia bark |
Cortex Eucommiae |
| 杜仲叶 |
Eucommiae Folium |
- |
| 龙吐珠 |
Bleedingheart Glorybower |
Clerodendrum thomsonae |
| 匍匐筋骨草 |
Creeping Bugle |
Ajuga reptans |
7. 相关靶点
8. 相关疾病
