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
-6.5626 1.4273 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -0.8703 0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1768 0.5276 -0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7078 0.7218 0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9309 -0.9566 -0.6138 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5228 -0.5110 -0.2899 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4643 -1.9870 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 0.2513 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2525 1.6618 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 -1.8445 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 -2.3190 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 -0.4333 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 2.0064 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1137 1.5940 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8510 -1.2264 0.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1040 0.1203 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 -1.0742 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 -2.3059 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9267 0.9699 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 -0.9021 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6887 1.9606 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 1.0299 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 1.2741 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2554 -1.0854 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3094 1.4292 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8138 -1.1750 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5391 -1.0464 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0794 0.0965 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0052 -1.7206 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0859 1.8685 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 2.5182 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1995 0.6086 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 -0.4862 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0878 -2.9733 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 -1.9931 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 1.6322 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 2.6383 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 -2.6809 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9209 -1.9519 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 -3.1278 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5039 -2.6041 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 2.2150 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0916 2.8849 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6937 2.4378 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9887 1.7963 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 -0.4859 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1475 -0.8092 2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 -2.1226 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5269 -3.2983 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -2.1483 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 1.6503 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8952 1.4422 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 0.0533 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 -0.8037 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3434 -1.8131 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 -0.0596 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 1.6200 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1209 2.9669 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4466 2.2370 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 1.0961 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1510 -0.9830 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8311 -2.0076 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5725 -2.2429 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9008 -1.0803 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5586 -0.7641 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2924 -2.1107 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 -0.5398 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6282 -0.9706 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3910 -0.1028 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0052 0.1644 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 -2.7195 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 -1.0654 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0397 -1.7763 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0407 1.9751 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 1.1562 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5744 2.8371 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1155 2.6470 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6273 3.4856 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3253 2.2625 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 16 2 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 22 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 21 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 29 1 0 0 0 0
16 23 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 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
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 28 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 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
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-23H,9-19H2,1-8H3/t22-,23+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
KPUDOJPVQQJLGI-CKARLABJSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)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 |
| 垂盆草 |
all - grass of Stringy stonecrop |
Herba Sedi sarmentosi |
7. 相关靶点
8. 相关疾病
