3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
4.9855 1.7661 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0851 3.6396 0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4654 2.6845 -1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 -0.4897 -0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0508 -1.0791 -0.0425 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8814 0.5885 0.4720 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0669 0.0452 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 -0.4027 0.7144 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6015 -1.4566 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 -2.0531 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9389 1.7853 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 -1.4311 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3157 0.7518 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8326 -0.5312 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 -2.5865 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 0.0964 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 1.3262 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 0.1244 1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 0.7843 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 -1.0192 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 -2.0115 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 1.5208 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 -3.2924 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 -1.4172 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4373 2.6575 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 -1.6652 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -2.1264 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 -2.0947 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1115 -2.8955 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -1.5703 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 2.3551 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1533 2.4888 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 -0.9345 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 -0.3261 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 -0.9450 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3010 -3.2614 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 -3.1934 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 0.7648 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2129 -0.7046 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3066 0.6678 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 2.1173 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 0.9230 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 -0.1260 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6529 -0.7454 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3788 0.4606 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 1.4813 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 -0.3184 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 -1.2303 2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 -1.9395 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5030 1.9567 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7707 0.8881 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 -4.1369 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 -3.2617 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 -3.5294 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3516 -1.8514 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 -0.5095 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 4.3648 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 25 1 0 0 0 0
2 57 1 0 0 0 0
3 25 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 16 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 17 2 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
4.2 InChl
InChI=1S/C22H32O3/c1-14(2)15-6-7-17-16(20(15,3)11-10-19(24)25)8-12-22(5)18(23)9-13-21(17,22)4/h8,15,17H,1,6-7,9-13H2,2-5H3,(H,24,25)/t15-,17+,20-,21-,22+/m0/s1
4.3 InChlKey
JSVFSMMYZKBYGK-JVRYAFQOSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2C(=CCC3(C2(CCC3=O)C)C)C1(C)CCC(=O)O
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@@H]2C(=CC[C@]3([C@]2(CCC3=O)C)C)[C@@]1(C)CCC(=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 |
| 小花五味子 |
Smallflower Magnoliavine |
Schisandra micrantha |
7. 相关靶点
8. 相关疾病
