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
7.9423 0.7767 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 -0.1019 -0.9423 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2780 -1.0913 -0.0323 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7959 -1.0659 -0.2377 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3312 0.3727 0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9288 -0.4363 -0.5215 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0100 1.3129 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8922 0.4605 -0.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4686 -2.4072 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 1.4615 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9354 -1.9803 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 -2.0643 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0378 0.1059 -1.4116 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2632 -0.3489 -2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6093 -0.7394 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4130 1.7726 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9617 -1.8430 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2318 0.4762 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1088 -0.6410 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9351 1.8697 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4457 -0.2797 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5229 0.6621 1.2565 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9295 1.6321 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 0.2682 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1595 -0.0977 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2568 0.9237 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3678 -1.2678 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3394 1.9486 1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6451 0.3213 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1008 -0.7968 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0277 -1.3642 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 0.5675 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 -0.0457 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2817 1.5455 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 2.0867 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -3.0731 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 -2.9458 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 1.4543 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7960 2.4536 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 -2.4516 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5520 -2.3102 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -3.0822 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 -2.0160 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 -0.3078 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7931 -0.3368 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 -1.3159 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 0.4202 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 1.8573 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 2.6476 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 -2.6523 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7892 -0.3764 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 1.3913 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3104 0.4347 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5106 -1.4821 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5916 -0.7212 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3780 1.9676 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2133 2.7882 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 -1.3713 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 0.0956 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1972 0.6537 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1911 1.9338 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 2.1058 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 2.0605 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6470 1.3572 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 -0.1286 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1745 1.6046 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9860 1.4574 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3465 -1.5638 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5517 -1.9613 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6281 1.4758 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0805 2.7220 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3773 2.4489 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6042 -0.4458 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3418 1.0979 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0684 -0.1291 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 66 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 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 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,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-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/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
4.3 InChlKey
INDVLXYUCBVVKW-PXBBAZSNSA-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](CCC(=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 |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
| 贯众 |
root of Chinese Angelica |
Rhizoma Dryopteris crassirhizomae |
| 金盏菊花 |
Calendula Officilis |
- |
| 山药 |
Common Yam Rhizome |
Rhizoma Dioscoreae |
7. 相关靶点
8. 相关疾病
