3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
-0.7023 0.8550 1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 -1.0990 1.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 2.7657 1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6836 2.2421 -1.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 -1.4911 -2.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 2.0016 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 -0.8127 -0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0711 0.5228 0.1562 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4350 -0.5741 -0.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8758 0.3248 -0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0427 1.5034 0.6412 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5971 -0.2241 1.4106 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7082 -0.5634 1.5016 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1915 1.7048 -0.3665 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8257 -0.9651 0.8938 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3592 -1.7948 -1.0339 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3952 0.2259 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 -2.1950 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 1.0374 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3612 -2.1719 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 0.1194 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8811 -1.2206 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0237 -2.2996 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1967 1.1729 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7502 0.6192 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 0.3164 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -0.1377 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8572 0.1697 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 0.4716 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 -1.0309 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 2.4358 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 -1.2960 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7751 -2.6745 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 -2.9725 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 -2.4163 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 -2.6785 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -2.8941 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 -1.4023 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9213 -1.3405 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 -3.2850 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1195 -2.2502 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 3.4296 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9480 2.2239 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 1.0598 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9974 0.9599 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 1.6297 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -0.0646 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8375 0.6066 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 2.3702 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 -2.2987 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5138 -0.3667 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0988 1.1555 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 49 1 0 0 0 0
5 16 1 0 0 0 0
5 50 1 0 0 0 0
6 19 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 23 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,5S,8R,9S,11S,13S,14S,15R)-3,13,14-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
4.2 InChl
InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)14(23)20(24)19(11,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15-,16-,18+,19-,20+/m0/s1
4.3 InChlKey
GSRZMSWBSLHHAD-GJWLLTOMSA-N
4.4 Canonical SMILES
CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2[C@H](C[C@H]([C@@H]5O[C@H]3O4)C(=C)C6=O)O)O)O)C
4.5 lsomeric SMILES
-
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 |
| 大萼香茶菜 |
Largesepal Rabdosia |
Isodon macrocalyx |
7. 相关靶点
8. 相关疾病
