3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
4.8402 -2.7906 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0247 1.0568 0.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 0.0869 0.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5342 -0.9767 0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9165 -0.9184 -0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5340 0.4970 0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7025 -0.2914 0.9079 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9795 0.6283 -0.3807 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1438 1.4687 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 1.6375 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 -2.2727 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7142 -1.8376 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8633 -0.4956 0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8280 -2.0306 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 0.3229 0.4514 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7060 -0.0224 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6202 1.9873 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 -1.8591 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 0.5319 -1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3242 -0.4390 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0933 2.1220 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1740 -0.1830 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9147 1.8519 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9003 0.9262 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5599 0.4228 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1739 0.1255 -0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5251 0.8758 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2823 -1.4022 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6692 0.3796 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3779 2.3953 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8077 -1.7971 -1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 -0.7816 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 -1.0758 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6549 0.5900 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5346 0.0006 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1911 1.6138 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 2.2933 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 1.7176 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 2.5983 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 -3.0140 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2037 -2.7268 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -2.2471 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3802 -2.2292 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8625 -0.3729 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4564 -3.0114 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 -2.0272 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 0.0051 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 0.0386 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1906 -0.9655 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3513 0.7858 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0758 2.8217 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 2.1143 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 0.5948 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5011 -0.4095 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3507 1.3484 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9079 -1.1866 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4492 -0.6541 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2160 2.2308 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5073 3.0210 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2449 -1.2743 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9293 0.0523 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8910 2.3310 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4663 2.2308 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3623 2.2187 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5302 1.4964 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2355 0.0156 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4764 0.5159 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8250 0.7063 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2873 -1.8521 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8997 -1.8678 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5931 0.9223 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4536 0.5324 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8738 -0.6828 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2569 2.6961 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5208 2.7659 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2723 2.9020 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2323 -1.3119 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7246 -2.8805 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8619 -1.5328 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 24 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 10 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 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 24 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
28 31 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
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
4.2 InChl
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1
4.3 InChlKey
HMMVBUVVQLUGQA-UMQMBAGDSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)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 |
| 川乌 |
root of Common Monkshood |
Radix Aconiti |
| 党参 |
root Pilose Asiabell |
Radix Codonopsis pilosulae |
| 芦荟 |
Aloe |
Aloe |
| 蒲黄 |
pollen of longbract cattail |
pollen typhae |
| 皂荚刺 |
Chinese Honeylocust Thorn |
Gleditsia sinensis [Syn. Gleditsia horrida] |
7. 相关靶点
8. 相关疾病
