3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-6.8445 0.8550 0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0305 -3.1140 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 -1.7664 2.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 -0.7931 -0.2713 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3743 0.4221 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8501 -0.3067 -0.7282 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9532 0.3429 0.6261 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6173 -0.1749 -0.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4869 -1.2748 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 0.3784 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 0.4763 0.4752 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9677 -1.4846 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7540 -0.8638 0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6671 -1.5217 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 0.8588 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 -0.2300 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 1.7966 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1847 -1.3151 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 -1.9949 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8907 0.8685 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 1.7204 -0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7846 0.7358 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 -0.5101 1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -0.7723 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8598 2.1214 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2418 1.7406 -0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7268 0.8968 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8151 0.4336 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7704 -1.5761 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7320 0.0358 -2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 -1.9349 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0926 3.0342 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 2.9163 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2629 1.2493 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 0.5796 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 -2.2060 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 -0.5479 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 0.6299 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4530 -1.8221 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 -2.2919 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3149 -1.7902 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 -2.4138 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 0.1996 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 1.8659 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7896 2.5439 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4635 1.9891 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -2.2553 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 -0.5857 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2755 -2.9242 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 -1.8351 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 -2.2104 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4387 1.3187 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 1.6567 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 0.9944 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 0.3558 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3129 1.6751 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2978 -1.5823 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7931 -0.2752 2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4144 -0.3217 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7260 -1.6750 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 -0.7282 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 2.5907 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3590 2.8448 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 1.8298 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9097 0.4457 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5765 0.3385 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4787 -2.4002 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4654 -1.8324 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8671 -1.5520 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3921 1.0033 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 -0.7388 -2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8283 0.0609 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 3.0520 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 3.1849 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 3.8983 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6397 3.8716 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9577 2.8278 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5057 2.9569 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8578 -3.8206 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 31 1 0 0 0 0
2 79 1 0 0 0 0
3 31 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 20 2 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 20 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 27 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 25 1 0 0 0 0
17 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
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 32 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 28 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 33 1 0 0 0 0
26 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
MUCRYNWJQNHDJH-OADIDDRXSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
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 |
| 白花蛇舌草 |
all - grass of Spreading Hedyotis |
Herba Hedyotis Diffusae |
| 大枣 |
Jujube Chinese date |
Fructus Zizyphi Jujubae |
| 千年健 |
rhizome of Obscured Homalome |
Rhizoma Homalomee occultae |
| 榕树 |
Smallfruit Fig |
Ficus microcarpa |
| 四季青 |
Purpleflower Holly Leaf |
Folium Llicis Chinensis |
| 杨梅树皮 |
Chinese Waxmyrtle Bark |
Myrica rubra |
7. 相关靶点
8. 相关疾病
