3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-8.4105 0.5637 0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 0.0091 -0.3007 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6704 -1.0752 -0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7183 0.3983 -0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1112 0.5226 0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5725 -0.3456 -1.0463 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0742 -0.9883 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 1.3809 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 1.5585 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 -2.3537 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9160 -0.7812 -0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6120 -1.8892 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8486 0.2893 -0.5117 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9040 1.7327 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4362 -0.0932 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1977 -2.0185 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 -2.0485 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3717 -0.7254 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9192 0.7241 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3515 1.7891 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1013 0.4938 -0.1150 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0616 -0.1857 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 1.8158 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4179 0.4435 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9595 0.1440 0.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2810 0.9175 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0847 -1.3837 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1128 2.4353 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4821 0.4522 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5409 -1.7823 2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7818 -0.8920 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 0.4933 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -0.0480 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 1.4909 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 2.2232 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 1.6855 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 2.5018 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1431 -3.1078 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0909 -2.8076 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 -0.8992 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 -2.2766 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9850 -2.2831 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0206 -0.0335 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9124 1.6842 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4097 2.6752 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5245 -0.1250 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 -0.9960 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 0.7622 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 -2.9183 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 -2.0752 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2603 -3.0162 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9050 -1.6329 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4276 -0.7288 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8502 0.5913 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 0.0243 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5694 1.7369 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3862 2.0126 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8709 2.6260 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2172 0.3792 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1517 -1.2758 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8707 0.0558 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 2.1635 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 2.1964 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 2.3111 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3782 1.5184 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1426 0.0571 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3226 0.6666 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2136 0.5134 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5260 0.7433 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1050 -1.8516 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7532 -1.8297 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2182 2.7838 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0441 2.7443 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9747 2.9550 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3811 1.0100 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3228 0.6116 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6984 -0.6077 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5814 -1.4993 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4716 -2.8684 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9131 -1.3162 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 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 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 31 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 32 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
14 20 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 17 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 21 1 0 0 0 0
18 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 24 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 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 1 0 0 0 0
25 68 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 69 1 0 0 0 0
27 30 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
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 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-[(2R,5R)-5-ethyl-6-methylheptan-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/C29H50O/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/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
YSKVBPGQYRAUQO-UZSYLJJSSA-N
4.4 Canonical SMILES
CC[C@H](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](C4)O)C)C)C(C)C
4.5 lsomeric SMILES
-
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 |
| 苍术 |
Rhizome of Swordlike Atractylodes |
Rhizoma Atractylodis |
| 草果 |
Tsaoko |
Fructus tsaoko |
| 车前子 |
seed of Asiatic pantain |
Semen Plantaginis |
| 川乌 |
root of Common Monkshood |
Radix Aconiti |
| 党参 |
root Pilose Asiabell |
Radix Codonopsis pilosulae |
| 豆蔻 |
Round Cardamon Fruit |
Fructus Amomi Rotundus |
| 瓜蒌 |
Trichosanthes Kirilowii Maxim |
- |
| 黄柏 |
Amur Corktree Equivalent plant: Phellodendron chin |
Phellodendron amurense |
| 黄柏 |
Phellodendron bark |
Cortex Phellodendri |
| 金荞麦 |
Wild Buckwheat Rhizome |
Rhizoma Fagopyri Cymosi |
7. 相关靶点
8. 相关疾病
