3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 96 0 1 0 0 0 0 0999 V2000
4.6491 0.3612 -0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1786 -1.3490 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 2.5990 0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 1.9064 -0.9546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5670 -0.2608 0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 0.6123 0.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7746 -0.3249 -0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6666 -0.1678 0.9572 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2762 0.0655 -0.9255 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0489 0.2807 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9433 0.9626 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 -0.5865 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 -0.7656 -0.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3665 1.3747 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 0.2891 0.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1418 0.7180 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 -0.6695 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6074 0.4148 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9304 -1.1508 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 0.3398 2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 1.9628 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 -0.8113 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0062 -1.4881 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 -2.2194 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 1.2863 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8659 0.0081 0.9619 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5374 -2.5064 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4371 -1.0359 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 -1.4457 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1473 -0.7360 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2321 0.2682 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1136 1.7424 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 1.6650 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 -3.8903 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 -2.5810 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9920 0.1743 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 0.5909 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9028 -0.4464 -2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0497 1.8806 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8656 2.9327 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8964 -1.2778 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8998 -0.6573 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 1.7636 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0494 0.1111 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1055 -0.6220 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9110 1.5352 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3609 2.3428 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3313 0.6846 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 1.7708 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9595 0.0859 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 -1.6135 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 -2.0640 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 -1.3012 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 1.0700 2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 -0.6214 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 2.4920 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1780 2.6699 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 1.8385 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1982 -1.1112 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 -2.2748 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 -1.9036 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 -1.3460 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 -2.4686 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 -2.9116 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5146 1.3537 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2383 1.2529 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4230 2.2375 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 0.6415 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8162 -1.9894 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7095 -0.2700 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2233 -1.7176 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -1.5976 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9829 1.1113 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8974 -0.6541 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3272 0.2266 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6942 2.6032 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2056 1.8092 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8973 1.8543 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 -4.6796 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7687 -4.1424 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2444 -3.9176 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 -3.4131 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0779 -1.6748 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 -2.7414 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7833 3.4960 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5430 -0.0654 -3.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3920 -1.3268 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9526 -0.7548 -2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5563 2.2167 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8420 3.3308 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3631 2.5819 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2735 3.7569 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 36 1 0 0 0 0
2 30 2 0 0 0 0
3 33 1 0 0 0 0
3 85 1 0 0 0 0
4 33 2 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 42 1 0 0 0 0
11 14 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 22 2 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 28 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 27 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 29 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 40 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1
4.3 InChlKey
KCLIRHUTOPOHKJ-LSZVMECJSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)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 |
| 断血流 |
Clinopodium Herb |
Herba Clinopodii |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
| 厚皮树 |
Coromandel Lannea |
Lannea grandis [Syn. Lannea coromandelica] |
| 一品红 |
Common Poinsettia |
Euphorbia pulcherrima |
7. 相关靶点
8. 相关疾病
