3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
8.0324 -1.1135 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3142 1.0860 -0.4088 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3039 -0.2524 -0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8263 -0.1931 -1.0204 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4745 0.2380 0.3276 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8091 0.6830 -0.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2585 1.4145 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0469 0.3519 0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5467 -0.6588 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 1.4899 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9581 -0.1537 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 -1.5562 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 1.8168 -0.3225 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0494 2.2621 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6220 -0.8468 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 0.3739 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 -1.6873 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 1.6417 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1145 -1.0684 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1680 0.2088 1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 1.2542 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.0576 0.9635 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5779 2.6347 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5564 0.2137 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9496 -0.3761 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1402 -1.8450 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0053 0.3293 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9605 -2.7650 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2392 -2.2879 2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4171 -0.1368 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 -1.0043 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 0.5347 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 -0.5828 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9392 0.0054 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 0.6503 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 2.3719 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 -1.7420 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 -0.1864 -2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 2.3932 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 1.6281 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 0.4373 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 -0.9960 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 -1.7160 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -2.3682 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 2.4944 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 2.1068 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4364 3.2062 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 2.4221 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 -0.4339 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3912 1.3107 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3216 -2.5319 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 1.7204 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 2.5401 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 1.6886 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4107 -2.0171 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6358 -0.2962 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6664 1.0860 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5006 0.1709 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 2.1115 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4460 0.8231 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 -1.9434 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 3.2276 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3702 2.0058 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 3.3656 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 0.6334 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8516 -0.6113 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3149 -1.1245 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1591 -1.9898 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8805 1.3781 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9410 -2.7039 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6507 -2.5031 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1514 -3.8079 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 -2.3731 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5479 -3.2761 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3066 -1.5953 2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5388 -1.2213 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0411 0.2847 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8057 0.2228 -0.9909 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 31 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
7 36 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 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 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 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 22 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 24 1 0 0 0 0
21 59 1 0 0 0 0
21 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 25 1 0 0 0 0
24 65 1 0 0 0 0
24 66 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 68 1 0 0 0 0
27 30 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
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 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-[(Z,2R)-5-propan-2-ylhept-5-en-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/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
OSELKOCHBMDKEJ-WGMIZEQOSA-N
4.4 Canonical SMILES
CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)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]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)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 |
| 楮实子 |
Broussonetiae Fructus |
- |
| 海藻 |
seaweed |
Sargassum |
| 绞股蓝 |
Gynostemmae Pentaphylli Herba |
- |
| 金盏菊花 |
Calendula Officilis |
- |
| 孔石莼 |
Pertusate Ulva Frond |
Ulva pertusa |
| 山药 |
Common Yam Rhizome |
Rhizoma Dioscoreae |
| 石莼 |
Lettuce Ulva Frond Equivalent plant: Ulva lactuca |
Ulva lactuca |
| 菟丝子 |
Dodder Seed |
Semen Cuseutae;Semen Cuseutae |
| 芫荽 |
Coriandri Sativi Herba |
- |
7. 相关靶点
8. 相关疾病
