3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
7.1315 -0.6241 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5435 -2.9943 -0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 2.6745 0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9817 1.2406 2.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5396 0.8959 0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8291 -0.4689 0.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3350 -0.4598 -0.1196 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5764 0.7331 -0.2712 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8765 0.7280 -0.7545 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4061 2.0332 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1349 0.7832 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8452 2.0717 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 -1.7773 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6892 -0.4134 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6696 2.0681 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7373 -0.5889 -0.4896 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0532 -1.7922 0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2630 1.2631 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 -1.6184 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 -0.4454 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 0.8678 -0.3268 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0310 -0.3347 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 1.8992 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 0.3276 -2.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8860 -1.5766 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 1.1609 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 1.8630 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8646 -1.4073 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1313 0.4283 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0547 -1.9006 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9274 -0.6937 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2814 1.5870 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5544 -2.6555 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9055 -2.8740 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 -0.6187 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4663 0.5477 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 3.0081 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.9316 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3503 2.8828 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 2.3561 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 -1.9464 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 -2.6531 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 2.7951 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 2.5309 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6662 -0.7011 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 -1.8616 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3140 2.1856 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2790 0.4824 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 1.4641 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 -2.5555 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 -0.8962 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7029 -1.0196 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9692 0.5625 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 2.8851 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 1.5960 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1508 -0.6094 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6590 0.1633 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 1.1056 -2.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 -2.4868 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3786 0.3613 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6335 1.3781 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0419 2.0594 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8529 1.8490 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4533 1.7139 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4638 2.8745 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2743 -2.2795 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 -1.0260 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8388 0.0848 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8066 1.2770 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4188 -0.2850 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7341 -1.0128 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6052 -0.1061 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3553 -2.9540 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 -3.5314 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3957 -3.0097 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 -2.0331 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7686 -3.2357 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3196 -3.7469 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2854 -2.3909 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3149 3.1539 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 72 1 0 0 0 0
2 17 1 0 0 0 0
2 73 1 0 0 0 0
3 32 1 0 0 0 0
3 80 1 0 0 0 0
4 32 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 22 2 0 0 0 0
14 25 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 25 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 29 1 0 0 0 0
21 32 1 0 0 0 0
22 28 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
YOLIZCATBHWOBV-JZQYXDLISA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1C=CC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)O)(C)C)(C[C@H]([C@@H](C3(C)C)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 |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 香茶菜 |
Common Rabdosia |
Isodon amethystoides |
7. 相关靶点
8. 相关疾病
