3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-5.3496 -2.9695 -0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5142 0.0520 -0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8810 -0.7541 0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 0.1504 -0.8305 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0234 0.8838 -0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0476 2.2311 0.1830 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1462 0.0375 0.5631 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4976 -0.7842 0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9159 -0.1278 -0.5739 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1293 1.2541 -0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8637 2.0159 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 1.3987 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 0.9544 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1691 -1.3051 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 2.6986 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 -0.0901 0.7490 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2427 1.5038 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 1.6154 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 -1.8746 -0.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1097 -2.3916 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3172 0.8727 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 -1.1415 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 3.4206 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8599 -0.2358 -1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8622 0.0101 1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7779 1.0369 1.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7788 -1.1644 -0.4271 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7560 0.0947 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 -1.4479 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 -1.3339 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 -1.3133 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4806 -2.5768 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8649 -0.7198 2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 0.1770 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 -0.5511 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 2.0214 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9870 2.9700 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 1.3636 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 2.0924 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7017 1.2773 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7182 1.5639 -2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 -0.0404 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2025 -1.3108 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1548 -1.6305 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3294 3.2041 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 3.4891 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 0.8790 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 1.1763 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 2.5922 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 -1.4748 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 -3.2162 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 -2.8395 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 1.7688 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 0.2400 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 1.1586 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 3.3221 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 4.3524 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 3.5674 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 0.7230 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -0.4237 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 0.2914 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 -0.9507 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 1.3207 2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5173 -1.9742 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7492 0.6323 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8653 0.8234 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5517 -2.0259 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 -0.7004 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7950 -2.1338 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4437 -2.3207 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5548 -1.2878 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -1.2962 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 -2.2804 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 -1.3214 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3462 -3.2132 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8334 -2.6080 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 -3.0679 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3741 -0.8552 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1675 0.3302 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7794 -1.3246 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3392 -3.6056 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0676 -0.0419 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6682 -0.1949 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 81 1 0 0 0 0
2 27 1 0 0 0 0
2 82 1 0 0 0 0
3 28 1 0 0 0 0
3 83 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 19 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
9 31 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 26 2 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 27 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 30 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 30 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 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
(3S,6R,7S,8R,11R,12S,15S,16R,19R,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
4.2 InChl
InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1
4.3 InChlKey
VYUNCIDAMBNEFU-HGUPHKDTSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)CO)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 |
| 谷精草 |
Pipewort Flower |
Flos Eriocauli |
| 广枣 |
fruit of Axillary choerospondias |
Fructus Choerospondiatis |
| 黄芪 |
root of Membranous Milkvetch |
Radix Astragali |
7. 相关靶点
8. 相关疾病
