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
-6.9351 1.1358 0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6436 -2.7092 1.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5863 -1.0847 2.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8181 -0.9026 -0.0259 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4934 0.4922 0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7070 -0.6610 -0.5522 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0626 0.5176 0.5330 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5062 0.2188 0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7780 -0.3120 -0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6734 -1.6363 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 1.2878 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1636 -1.7132 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 1.5246 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4761 -2.0123 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3467 -0.3249 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 2.0077 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 0.3962 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7902 -1.8096 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 -0.8972 -0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9476 -1.8547 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 0.0350 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4439 0.0435 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9481 2.2082 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 1.0110 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1408 -0.6873 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 1.5976 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0343 1.8233 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9422 -0.4384 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9301 -1.4784 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8624 0.5324 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 -1.5438 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6291 2.9016 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0975 2.3323 -1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 1.0568 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5271 -0.3311 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 0.2182 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 -2.6551 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -1.1297 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6401 0.7738 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 2.2664 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 -2.2401 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 -2.3262 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 2.1895 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2951 2.0645 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 -2.6503 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4695 -2.5676 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8668 2.5920 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 2.4874 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4365 -2.8180 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -1.4175 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 -1.9668 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 -2.8519 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9894 -1.5020 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -0.6410 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1093 0.9384 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 0.3462 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4627 -1.0410 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 0.4394 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 0.3890 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8963 2.3920 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 3.0932 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0382 -0.5494 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7879 -1.5651 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 2.5071 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 0.3766 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6693 -1.3850 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0371 -0.3815 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 -2.4574 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6034 -1.4453 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0261 -1.4366 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0757 0.3504 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8377 0.6406 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5679 2.6028 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6844 3.0828 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0992 3.8562 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 1.6245 -2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5647 3.2845 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1341 2.4973 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 -3.1439 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 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 10 1 0 0 0 0
4 18 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 8 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 15 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 13 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 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 24 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 26 2 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 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
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 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
23 61 1 0 0 0 0
25 30 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 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
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O3/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/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
4.3 InChlKey
UMYJVVZWBKIXQQ-QALSDZMNSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)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(CCC(=O)C5(C)C)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 |
| 金盏菊 |
Potmarigold Calendula |
Calendula officinalis |
7. 相关靶点
8. 相关疾病
