3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-6.8468 1.4029 0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9405 -0.3331 -1.8398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7182 -2.9038 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7095 -1.5480 2.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -0.9092 -0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1730 0.3546 0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7360 0.2618 0.8939 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9869 -0.4680 -0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4464 -0.2470 -0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3863 -1.4655 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 0.3463 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 -1.6070 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0162 -0.1532 -0.4356 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2958 0.5145 0.2872 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3176 0.8918 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 -1.7301 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 1.6976 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 -0.7767 -0.2053 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3250 -2.0467 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 -1.4550 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 1.3015 -0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1524 0.9104 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -0.6152 2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7862 1.8173 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 0.4195 -1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 1.7548 -0.5234 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4765 -0.5023 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3118 1.9982 -0.2703 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5368 -0.4173 -1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7194 -1.1902 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0786 0.7034 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 -1.7565 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 3.0393 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9577 2.7107 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1208 1.1374 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1367 0.4615 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -2.4368 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3546 -0.8058 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -1.9790 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0069 -2.3797 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 0.7145 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 0.3097 2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6212 1.9191 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 -2.2217 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 -2.4713 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8826 2.3973 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 2.0475 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 -2.2675 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 -2.9947 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 -1.8177 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 -2.4038 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -0.8305 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1391 1.9772 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 1.4533 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 -0.2922 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 -1.6669 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 -0.5723 2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2119 1.3104 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0612 2.8714 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8126 0.8160 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 -0.1469 -2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 1.2861 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 1.5459 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5063 -0.3065 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1392 -1.3614 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4301 2.6613 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2708 -1.4064 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1583 0.3295 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8106 -1.1780 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3956 -2.2077 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5257 -1.0260 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0557 0.5292 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1378 0.8025 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4059 3.8916 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9553 2.9445 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0543 3.2885 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1115 0.9961 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0144 2.9203 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9011 2.0988 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4706 3.6679 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2948 -1.2338 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7905 -3.5514 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 77 1 0 0 0 0
2 29 1 0 0 0 0
2 81 1 0 0 0 0
3 32 1 0 0 0 0
3 82 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 36 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 14 1 0 0 0 0
11 22 2 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 32 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 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
21 24 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 33 1 0 0 0 0
26 63 1 0 0 0 0
27 31 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 31 1 0 0 0 0
28 34 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
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 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 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
NZCULBURCGAPSF-PQWKYGPVSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)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(CC[C@@H]([C@@]5(C)CO)O)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 |
| 大花紫薇 |
Queen Crapemyrtle |
Lagerstroemia speciosa |
| 枸骨叶 |
Folium Ilicis Cornutae |
- |
| 苦丁茶 |
Ilicis Cornutae Folium Immayuri |
- |
| 凌霄花 |
flower of Common Trumpetcreeper |
Flos Campsis |
7. 相关靶点
8. 相关疾病
