3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-7.1688 -1.3439 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 2.6909 -0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 1.0898 -2.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8008 0.9264 -0.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4895 -0.4619 -0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7075 0.6634 0.5221 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0544 -0.4365 -0.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7525 0.3372 0.5050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5227 -0.2168 -0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6662 1.6808 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6439 -1.2695 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1601 1.7499 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 0.2677 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 -1.5151 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 2.0043 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 -1.9013 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 1.8372 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9872 -0.4104 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7555 0.8732 0.2396 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6762 -0.0453 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 0.1521 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 1.8262 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7491 -1.2288 0.5018 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1198 -2.0113 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 0.6449 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8419 0.8468 1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0169 1.0865 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 -1.6179 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0177 -1.8597 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8596 -0.5742 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0113 1.5332 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6240 -2.9327 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -2.3853 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4422 -1.0391 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 -0.2028 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5686 0.3367 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 2.7032 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 1.1953 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 -0.7675 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 -2.2491 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6401 2.2756 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 2.3702 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -2.1806 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 -2.0592 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9816 2.6407 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 2.5689 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 -2.4268 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 -2.4542 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 2.8299 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1145 1.4210 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 2.0396 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0425 -0.9336 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 -0.3832 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3225 0.6313 2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5552 1.2249 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 -0.0208 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 -0.3026 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4137 2.8182 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9569 1.4588 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4492 -1.7206 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 -1.6986 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4016 -3.0684 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0064 0.4956 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7915 1.5185 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3528 0.3643 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 1.9246 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9221 0.7099 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6335 2.1108 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9065 0.6415 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0960 1.1616 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 -2.5214 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 -0.3823 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8227 -0.6957 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5420 -1.1638 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6723 -3.1252 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 -3.8839 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 -2.6219 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 -3.3342 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0726 -2.5625 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5818 -1.6818 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8743 3.1341 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 74 1 0 0 0 0
2 31 1 0 0 0 0
2 81 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 10 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 18 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 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 23 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 24 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
18 28 2 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
19 31 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 30 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 29 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
RGZSSKBTFGNUCG-VNTGHVHSSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)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 |
| 海巴戟 |
Indianmulberry |
Morinda citrifolia |
| 水团花 |
Pilular Adina |
Adina pilulifera [Syn. Cephalanthus pilulifera ] |
| 土连翘 |
Tall Hymenodictyon |
Hymenodictyon excelsum |
7. 相关靶点
8. 相关疾病
