3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 87 0 1 0 0 0 0 0999 V2000
3.5836 0.0311 -1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5877 0.4874 0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 2.1763 0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6936 0.3583 0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6810 2.3793 -0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0233 -0.8666 0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5311 -0.5128 0.1479 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9280 -1.1592 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 0.0434 0.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9210 0.9772 0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0843 0.3143 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -1.4047 -0.0861 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5215 -2.0825 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4520 -1.3456 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -1.4196 0.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0380 -2.4490 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4931 0.8781 -0.3010 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7704 0.0372 -0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4236 1.1798 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9279 1.8502 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 1.5373 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 -1.1696 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3187 0.3024 0.6305 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2223 -2.4447 -0.5045 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4566 0.2718 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -1.6472 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8262 -0.4510 -0.7681 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6898 -1.9618 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 2.6617 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6320 0.7160 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9396 0.3772 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1152 -3.8480 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4624 1.7852 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3433 2.6548 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9114 1.7432 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 -0.5809 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 -2.1914 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 1.3155 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 -2.9735 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7030 -1.9068 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3136 -1.0463 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -2.4130 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4464 -1.5833 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -3.4227 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 -2.6235 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 1.0093 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0995 2.9027 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0688 1.7616 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7974 2.3625 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1035 -1.6258 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5441 -1.7269 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2522 0.6919 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 -2.5144 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 0.0817 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 -0.3557 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 1.3094 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -1.4461 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 -2.6931 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 -1.0320 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6311 -0.2888 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1886 -2.2250 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2335 -2.5101 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 2.7758 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3083 3.2818 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6889 3.0686 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 0.7961 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3312 -0.3179 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 1.3430 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5461 -0.1149 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4260 2.5805 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 -3.8480 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8152 -4.5300 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 -4.2592 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1999 -0.1557 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8919 2.2230 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 2.7935 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7371 3.6609 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5536 1.1932 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0082 1.3014 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3134 2.7593 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0180 3.2785 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 27 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 17 1 0 0 0 0
3 70 1 0 0 0 0
4 23 1 0 0 0 0
4 74 1 0 0 0 0
5 33 1 0 0 0 0
5 81 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 38 1 0 0 0 0
11 21 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 22 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
19 23 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 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
24 28 1 0 0 0 0
24 32 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 33 1 0 0 0 0
31 69 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-ene-2,9-diol
4.2 InChl
InChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
4.3 InChlKey
VFWGQUZLHBLDFF-OSIIPQMASA-N
4.4 Canonical SMILES
CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)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 |
| 木鳖子 |
Momordicae Semen |
- |
| 糯稻根 |
Glutinous Rice root |
Radix Oryzae Glutinosae |
| 升麻 |
Largetrifoliolious Bugbane Rhizome |
Rhizoma Cimicifugae |
7. 相关靶点
8. 相关疾病
