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
-0.2747 0.1863 -1.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 -1.6645 -2.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 -2.9533 -0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 2.3795 -1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0799 0.1884 -1.8753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 2.7960 1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0913 -2.3568 0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0830 0.5429 0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2994 -0.2440 -0.1949 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4308 0.4888 0.8809 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5802 -0.9607 0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3710 -0.8920 -1.2458 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7698 -1.7593 -0.6676 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3576 0.7465 -0.7813 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1408 -1.2026 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 1.0362 -1.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9523 1.3978 1.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0516 1.8321 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 0.9858 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2662 -1.1854 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5825 1.8152 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 -0.2780 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 1.1847 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 -0.4235 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -0.9984 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4523 -2.6627 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 -0.9644 1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 2.9653 -2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 -0.1301 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 -1.3529 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3996 -2.0791 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 1.6760 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 1.0030 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 1.1216 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6171 2.1327 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 2.6342 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2496 1.4334 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 2.8525 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 1.4655 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 -0.5893 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9200 -0.3780 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7976 1.5755 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 1.7825 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3713 -1.6146 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 0.0369 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8739 -1.2846 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1146 -3.3766 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 -2.8161 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9728 -2.9211 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 -2.3279 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 -3.4787 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 0.8316 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 3.2482 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4373 -0.3624 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5881 -2.0112 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 3.9798 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 3.0291 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 2.4005 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 50 1 0 0 0 0
3 13 1 0 0 0 0
3 51 1 0 0 0 0
4 16 1 0 0 0 0
4 28 1 0 0 0 0
5 14 1 0 0 0 0
5 52 1 0 0 0 0
6 17 1 0 0 0 0
6 53 1 0 0 0 0
7 20 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 18 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 33 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
4.2 InChl
InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15+,16-,17?,19-,20-,21+/m0/s1
4.3 InChlKey
UHERRNNNKBWWKU-YBPTWNEWSA-N
4.4 Canonical SMILES
CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3OC)O)O)O)C
4.5 lsomeric SMILES
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3OC)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 |
| 牛尾草香茶菜 |
Ternateleaf Rabdosia |
Isodon ternifolia |
7. 相关靶点
8. 相关疾病
