3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-0.7283 -1.1354 -1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7837 -2.4489 -1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 0.7808 0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 2.6117 -1.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5596 1.7403 1.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 -0.8859 1.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 0.2554 -1.9489 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1765 -0.9468 -2.1441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1415 -0.0311 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 -2.2080 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 1.4800 -1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4767 -0.0326 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 1.2661 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 -1.3560 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6896 -0.2384 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2151 -0.5175 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8907 0.9981 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 0.8672 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 2.3637 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 -1.5718 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3828 -1.6352 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0533 2.1610 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3388 -1.6954 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 0.7164 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0984 -0.5991 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5376 -0.6265 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 -0.5187 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 2.3313 2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3656 -1.1248 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 0.4265 -2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 -0.8371 -3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 -3.0817 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 -2.1669 -3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 2.0333 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5321 3.3801 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5616 -2.4452 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5777 -2.6645 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 3.0193 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 -2.6905 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0682 -1.5581 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 -0.5822 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1993 0.2138 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1358 0.3243 3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5626 -0.3978 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9782 -1.4446 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6884 3.1267 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 1.5897 3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 2.7686 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3925 -1.9942 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9945 -1.3302 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7600 -0.2441 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 11 2 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 19 1 0 0 0 0
14 21 2 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 23 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 24 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
4.2 InChl
InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
4.3 InChlKey
ORDAZKGHSNRHTD-UXHICEINSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)C
4.5 lsomeric SMILES
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)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 |
| 灰叶根 |
Purple Tephrosia Root |
Tephrosia purpurea |
| 铃兰 |
Lily of Valley |
Convallaria keiskei [Syn. Convallaria majalis] |
| 毛鱼藤 |
Tubaroot Jewelvine |
Derris elliptica |
| 鱼藤 |
Trifoliate Jewelvine |
Derris trifoliata |
7. 相关靶点
8. 相关疾病
