3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-8.3076 -0.0927 0.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 -0.3089 -0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3512 0.8885 0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5512 -0.4074 0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0316 -0.4425 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8241 -0.0367 0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8145 0.9025 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2393 -1.5970 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7310 -1.6716 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6784 0.9450 0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5713 2.0751 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9918 1.4925 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8475 -1.5397 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 2.0766 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3921 -0.3094 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4487 1.9921 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -0.8168 -0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1828 0.9983 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 -0.7464 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3444 -1.4881 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9377 -0.1142 0.6076 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7479 -2.3237 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 -0.4174 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 0.1284 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6126 0.5411 0.3276 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8024 -0.2352 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7550 2.0600 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6589 -1.7527 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1474 0.2004 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3407 0.7774 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6191 -0.4230 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 -0.2595 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 -1.6457 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 -2.5017 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 -1.8657 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -2.5503 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5743 1.1279 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 2.8945 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 2.4777 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 1.7736 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 1.9029 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7136 -1.4292 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 -2.5375 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2814 3.0386 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1545 2.0803 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6205 -0.2231 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9668 0.5219 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8165 -1.2343 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 2.9042 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 -0.6009 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5928 1.9676 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3757 0.9455 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0305 -0.5588 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3232 -0.1423 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 -1.7985 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5329 -1.7672 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8685 -2.2445 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9061 0.0713 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 -2.5919 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -2.8652 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0630 -2.7137 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4024 -0.5872 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3506 -0.2571 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1777 0.2989 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5919 0.3204 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8352 -0.0219 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5950 2.4420 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8568 2.5783 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9137 2.3440 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5257 -2.2747 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5795 -2.0276 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7736 -2.1331 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1482 0.0934 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9668 -0.4071 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3762 1.2418 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 63 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 32 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
18 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 21 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 24 2 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 29 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 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1
4.3 InChlKey
QOXPZVASXWSKKU-UEIWAABPSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)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 |
| 茯苓 |
Indian Bread |
Poria |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
| 猪苓 |
Polyporus grifolia, Umbellate pore-fungus |
polyporus umbellatus |
7. 相关靶点
8. 相关疾病
