3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
6.3218 -0.9081 0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 -2.6720 1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 3.0265 1.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 1.5622 2.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6351 0.8757 -0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3958 -0.4470 0.2995 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8387 0.4598 -0.6931 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9702 -0.3386 0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5910 0.4539 -0.6671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4513 1.6633 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 -0.4111 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -0.4817 0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9265 1.8321 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 1.7349 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 0.8770 0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6007 -1.1556 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1679 0.4828 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1677 1.5178 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 1.8275 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 -1.1166 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 -1.7625 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7312 -0.3949 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6147 -1.6339 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3684 0.2433 1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7698 -0.9014 -0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3107 0.7413 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1520 -1.7620 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 -2.0284 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7601 -0.4041 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 1.6454 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 0.7116 -2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 1.8173 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5294 -2.8076 -1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7120 -2.2471 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 -1.1221 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2813 -0.1110 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 2.6561 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4214 1.1660 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 -0.7553 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3929 2.3940 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 2.4476 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2796 2.1603 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 2.5212 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 -0.7202 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8827 -2.2110 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6342 2.4889 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 0.9000 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 2.8332 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 1.4685 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3997 1.9709 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 -1.7140 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 -1.3979 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7014 -0.5332 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1116 0.0749 -2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 -1.5005 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 -2.5825 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2986 1.3303 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -0.1645 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3980 -0.0088 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6073 -1.1484 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7452 1.6712 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7641 0.6063 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2085 -2.9743 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3621 -2.1602 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8559 -0.4628 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -0.1653 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4856 2.6207 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8943 1.6132 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5492 1.6161 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1599 -0.0816 -2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6470 0.7198 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 1.6680 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6167 -2.9236 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1032 -3.7885 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1599 -2.5176 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2909 -3.2222 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8013 -2.3591 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4912 -1.5593 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7230 -1.7811 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 3.6290 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 79 1 0 0 0 0
2 21 2 0 0 0 0
3 32 1 0 0 0 0
3 80 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 20 2 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
15 32 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 25 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 46 1 0 0 0 0
18 47 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
21 28 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 27 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22-,27+,28+,29-,30-/m0/s1
4.3 InChlKey
IZWBODJDDBCDFA-DXEZAUPJSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=O)CC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C(=O)C[C@@H](C3(C)C)O)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 |
| 苦瓜 |
Balsampear |
Momordica charantia |
| 木鳖子 |
Momordicae Semen |
- |
7. 相关靶点
8. 相关疾病
