3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-0.5678 -2.1488 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 0.3028 -2.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 1.6871 2.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 2.4625 -1.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3931 -3.1431 0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 -1.2558 -1.9835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7270 0.0010 0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6439 -1.0821 -1.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 0.0176 -0.0390 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4616 0.4707 -0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0880 1.1719 -0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4292 -0.7323 0.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1307 -0.9204 1.1759 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5072 0.8363 0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8516 1.7440 0.6937 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3985 -0.6831 -1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 -0.4564 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5460 -1.2703 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 0.7051 0.9144 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1476 1.5298 -1.5434 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3530 -0.0022 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 1.9892 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 -2.1089 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5028 -0.6933 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6119 0.1917 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4888 0.1101 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 2.1715 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7388 0.3930 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7354 -0.6220 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9857 -0.6654 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 0.7683 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 2.0236 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 -0.4750 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4043 2.6279 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1409 -1.4763 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 -1.1339 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -0.2332 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 -1.3315 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0282 -1.9400 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 -1.8482 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 0.8642 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 1.9911 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 0.5992 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 -0.2696 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 2.5596 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 2.6222 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 0.6803 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1380 -0.8866 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 2.7803 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1299 2.0199 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5457 2.7663 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 2.5394 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 2.9051 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5216 1.0281 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9077 -0.0652 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3101 0.3519 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7776 -1.1638 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8034 -1.2308 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 20 1 0 0 0 0
4 53 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 22 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 25 1 0 0 0 0
25 28 2 0 0 0 0
26 47 1 0 0 0 0
26 48 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
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4S,7R,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7-methyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate
4.2 InChl
InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,8-28-11(2)23)16-18(26)29-9-22(14,15)16/h12-16,18,24,26H,1,4-9H2,2-3H3/t12-,13-,14+,15-,16-,18-,20+,21+,22+/m1/s1
4.3 InChlKey
WORCTCAHGPHFQO-WEOPCBAZSA-N
4.4 Canonical SMILES
CC(=O)OCC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@]1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)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 |
| 粗果香茶菜 |
Roughfruit Rabdosia |
Isodon lasiocarpa |
7. 相关靶点
8. 相关疾病
