3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
4.8995 2.8525 0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 -0.9462 -0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 -0.0977 -0.0752 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5531 0.9694 -0.5965 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9301 0.8970 0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6850 0.3001 -0.8921 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5449 -0.5141 -0.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1506 -1.4744 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 2.2679 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 -1.6600 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 1.8451 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 -0.6723 0.4843 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0067 -0.3152 -0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8546 1.9912 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7069 -0.0135 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 0.4974 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 -1.9918 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2557 1.8647 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8798 -0.7047 2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 0.2106 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9106 -1.8443 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1013 -2.0938 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1436 0.4191 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 -0.3928 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8480 -0.8844 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1673 -0.1151 0.3061 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5237 -0.8624 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2701 1.4093 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6588 -0.3463 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3825 -2.3798 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8037 1.7844 1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 0.7903 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 1.0597 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 0.0243 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6978 -0.5858 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 -1.5962 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4468 -2.3050 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 2.7062 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 3.0188 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4702 -1.7645 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -2.6142 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 2.2718 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 2.2274 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 -0.0130 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 2.9758 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 1.9655 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 -0.8285 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 0.9243 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 -0.0815 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 -2.8632 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 -2.0692 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 0.1620 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 -1.6052 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8756 -0.7004 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 1.3015 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 -0.0089 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -2.2277 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 -2.2104 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8898 -2.3203 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5073 -2.9823 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2848 -2.1930 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7313 1.2833 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 -1.4633 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 0.0299 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4771 -0.5211 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8305 -0.7083 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2723 1.8557 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8795 1.8903 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5870 -0.8881 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4361 -0.4831 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8596 0.7143 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2552 -2.6643 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5314 -2.7637 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2821 -2.8883 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8601 1.5234 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7165 2.8651 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2367 1.2837 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 25 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 10 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 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 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 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 22 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 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 25 1 0 0 0 0
23 62 1 0 0 0 0
24 26 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
4.2 InChl
InChI=1S/C29H46O2/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/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1
4.3 InChlKey
UVFOCYGYACXLAY-ZDQUCUCBSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)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)C4=CC(=O)CC[C@]34C)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 |
| 大皂荚 |
Gleditsiae Fructus |
- |
| 凤眼草 |
Ailanthi Altissimae Fructus |
- |
| 西河柳 |
Chinese Tamarisk Twig |
Cacumen Tamaricis |
| 皂荚刺 |
Chinese Honeylocust Thorn |
Gleditsia sinensis [Syn. Gleditsia horrida] |
| 皂角刺 |
spine of Chinese Honeylocust |
Spi gleditsiae |
7. 相关靶点
8. 相关疾病
