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
7.9625 0.3607 1.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5133 0.1905 -0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2295 -0.9956 -0.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7439 -0.9593 -0.4472 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3226 0.3714 0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9666 -0.1970 -0.4973 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0017 1.4743 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 0.4749 -0.1308 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5561 -2.2158 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 1.6192 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -1.7223 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4249 -2.1595 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 0.5571 -1.2173 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3322 0.2864 -2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5758 -0.8535 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4487 1.5920 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9054 -2.0065 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 0.8231 -1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0799 -0.8282 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9743 1.6309 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 0.0250 -0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 0.2786 1.2902 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9341 2.0628 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6888 0.1109 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0766 -0.4073 1.1880 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2608 0.4677 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2000 -1.8859 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6118 -0.0493 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1219 1.9546 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 -0.9413 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 -1.0231 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1749 0.3233 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -0.0368 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 1.4733 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4406 2.3783 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 -3.0612 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -2.5498 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 1.8477 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 2.4957 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 -1.9690 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 -2.2246 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 -3.0633 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 -2.3291 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 0.3900 -2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 0.3383 -2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 -0.5730 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8092 1.1836 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 1.4542 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 2.5768 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 -2.9119 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 0.1213 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8576 1.8318 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 0.7997 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 -1.7885 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5438 -0.6958 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4026 1.9415 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2893 2.3977 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2260 0.6008 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 -1.0076 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2326 0.0524 2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 2.5703 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2013 2.5168 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 2.2978 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -0.4958 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5419 1.1354 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0815 -0.3662 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3094 -0.5061 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3007 0.3932 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2859 -2.4414 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 -2.0058 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0127 -2.3665 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8229 -1.0560 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4300 0.5948 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6359 -0.0751 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0133 2.5115 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9877 2.1024 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2710 2.4059 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 67 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 11 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 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 22 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 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 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H48O/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/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
4.3 InChlKey
SGNBVLSWZMBQTH-ZRUUVFCLSA-N
4.4 Canonical SMILES
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[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 |
| 牛大力 |
Millettiae Speciosae Radix |
- |
| 沙棘 |
fruit of seabuckthorn |
fructus hippophae |
| 蛇床子 |
Common Cnidium Fruit |
Fructus Cnidii |
| 天南星 |
Jackinthepulpit Tuber |
Rhizoma Arisaematis |
| 淫羊藿 |
Epimrdii Herba |
- |
7. 相关靶点
8. 相关疾病
