3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
-2.6800 2.3002 -1.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1025 -0.7387 -0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7920 -2.8821 0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 -2.5809 -1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 -0.2703 -0.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2913 0.9321 -0.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9726 0.1103 -0.4854 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8074 -0.5798 0.3870 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7403 0.8102 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5937 0.7310 0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3220 -0.4156 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 2.1243 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0189 -1.5634 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 1.6358 -0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5261 -1.7021 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1598 0.6953 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 2.1010 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 1.9526 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -1.7688 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5155 -0.3873 1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 1.0215 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 -0.6412 0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7068 -0.5875 -0.5283 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9863 -1.8616 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7659 -0.8780 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7785 1.9120 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6549 0.8036 1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 -0.0726 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 -2.1168 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -0.7232 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0482 -0.1252 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8831 0.5248 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4241 -0.1785 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4015 0.4262 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4860 1.9928 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0539 -0.0681 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4413 0.8469 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3857 3.0375 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3519 2.3539 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -2.4545 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1362 -1.5996 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5689 1.8849 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6202 -2.3471 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9786 -2.2471 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 2.7022 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 2.6816 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4448 2.8803 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 1.8773 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 -1.6819 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 -2.7208 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 -0.3910 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 -1.3175 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 0.4359 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 1.9335 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 1.0605 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9155 0.1811 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -0.5294 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6003 -0.4846 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2000 -2.0990 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3928 -2.7088 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7504 -1.0446 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -1.7919 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2847 -0.0770 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8720 1.8442 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 1.9691 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5398 2.8598 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7279 1.0296 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1522 1.6100 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5245 -0.1192 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5446 0.9934 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5523 -0.1673 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 1.7676 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 -1.0398 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7356 -1.7957 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6051 -0.6617 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 -3.8308 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6731 -0.0058 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3579 0.2497 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8015 -0.6557 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7449 1.0345 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9275 0.7803 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7081 -0.6107 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6896 2.5794 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4189 2.0867 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0426 2.4444 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 72 1 0 0 0 0
2 23 1 0 0 0 0
2 73 1 0 0 0 0
3 29 1 0 0 0 0
3 76 1 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 23 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 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
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
32 35 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
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
4.2 InChl
InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31+/m1/s1
4.3 InChlKey
XADJANKGURNTIA-YEXRKOARSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O
4.5 lsomeric SMILES
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)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 |
| 丁公藤 |
Stem of Taiwan Erycibe |
Caulis Erycibes |
| 茯苓 |
Indian Bread |
Poria |
| 茯神 |
Indian Bread with Pine |
Poria |
| 郁金香 |
Common Tulip |
Tulipa gesneriana |
7. 相关靶点
8. 相关疾病
