3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-7.9418 0.3045 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 -0.8701 -0.5458 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0925 0.5380 -0.6200 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2465 -0.2998 0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8091 -0.4869 0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0339 -0.4897 -0.5054 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5995 0.5056 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 0.8905 -0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0257 -1.5404 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5078 -1.6415 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 1.2340 -1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 0.6615 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4325 -0.9039 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9719 0.9162 -0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8176 1.3363 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -1.6165 -0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2025 -1.7501 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 1.2011 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 -1.5852 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9553 -0.9064 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5233 0.4453 1.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4690 -1.0722 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5211 2.3117 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8097 -2.7447 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8264 -0.3671 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 0.2186 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4586 1.5298 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2514 -0.3475 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 2.7443 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 1.6536 2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6659 0.1309 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1439 1.0713 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0959 0.3200 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 -0.0668 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 1.6314 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3470 -0.9700 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3964 -2.5560 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -2.4058 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 -2.0252 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7290 2.3228 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 1.0069 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5293 0.3190 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 1.4345 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0952 -0.2164 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 -1.9022 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3544 0.2445 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0514 2.3942 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2620 0.7781 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 -2.0374 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -2.7820 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 -1.7934 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6731 -1.3773 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 1.7686 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 -2.5870 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 -1.5832 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 -1.4688 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 -1.6956 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3280 -1.1670 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2933 1.1950 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1318 -1.9296 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6332 -0.3915 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6134 2.3352 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1201 3.0705 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2705 2.6005 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 -3.4042 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 -3.3911 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 -2.3729 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2469 0.0568 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7217 -1.0406 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 0.4648 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4926 1.5568 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0973 -1.2879 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2223 2.8027 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9127 2.7036 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4767 3.6722 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5483 1.8257 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9469 2.5047 3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6892 0.7577 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8088 1.1747 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3081 -0.4951 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0145 0.0392 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 68 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 8 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 16 1 0 0 0 0
6 34 1 0 0 0 0
7 18 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 35 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 20 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 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
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 71 1 0 0 0 0
28 31 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
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1
4.3 InChlKey
LPZCCMIISIBREI-JXMPMKKESA-N
4.4 Canonical SMILES
CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C
4.5 lsomeric SMILES
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)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 |
| 地榆 |
Root of Garden Burnet |
Radix Sanguisorbae |
| 断血流 |
Clinopodium Herb |
Herba Clinopodii |
| 佛手 |
Finger Citron |
Fructus Citri sarcodactylis |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
| 马铃薯 |
Potato |
Solanum tuberosum |
| 曼陀罗子 |
Hindu Datura Seed Equivalent plant: Datura innoxia |
Datura metel |
| 柠檬 |
Lemon Equivalent plant: Citrus limonia |
Citrus limon |
| 水龙骨 |
Japanese Polypody |
Polypodium niponicum |
| 水茄 |
Water Nightshade |
Solanum torvum |
| 桃仁 |
Peach Seed |
Semen Persicae |
7. 相关靶点
8. 相关疾病
