3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 1 0 0 0 0 0999 V2000
-3.6075 -0.8831 -0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0311 0.4167 1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 1.8475 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9116 -0.7948 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6758 0.8484 -0.1988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0913 -0.5052 0.2774 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3117 -0.7823 -0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0808 0.7917 0.4721 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2652 0.3601 0.2106 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4335 -0.7110 0.5043 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7461 0.1296 -0.2709 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2221 -1.4846 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2362 1.9592 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6977 1.7702 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2844 1.4350 -0.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1908 -1.2766 0.2446 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8281 -2.1589 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3660 0.3387 -0.1381 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2751 -2.4003 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 0.9680 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.1793 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6626 -1.5811 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 0.2451 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1852 0.8984 0.1168 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6615 2.7792 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3860 0.4487 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -0.5172 0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4952 -0.5906 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0131 -0.6003 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1125 -0.5173 0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1542 -1.6126 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0072 -0.4725 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 -0.7954 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 1.1399 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2861 0.2994 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 -1.0210 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 -1.7250 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1006 -2.4292 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 1.9662 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 2.9435 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 1.9827 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 2.5337 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0739 1.6072 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1010 -1.2673 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -2.9506 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -2.2503 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 -3.3606 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 -2.4970 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0858 1.9726 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 0.8091 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 0.2487 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 1.2310 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4759 2.1861 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9352 -2.5582 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8361 -1.6803 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 1.2628 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8513 0.0127 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1628 -0.4275 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4477 1.0745 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8460 3.4984 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5529 3.1915 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8640 2.6994 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8981 0.3098 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 1.4442 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5941 -0.5931 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2630 -0.4194 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0848 -1.5923 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4410 -0.4506 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5257 -1.5826 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6078 0.4582 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7367 1.6990 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1449 -1.6874 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9505 -1.5324 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7072 -2.6087 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6145 -1.5337 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 24 1 0 0 0 0
3 71 1 0 0 0 0
4 27 1 0 0 0 0
4 72 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 26 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 70 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
4.2 InChl
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1
4.3 InChlKey
FWCXELAAYFYCSR-RYKNUXCGSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
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 |
| 大鱼鳔花 |
Shortclustered Plantainlily |
Hosta sieboldiana |
| 胡芦巴 |
Trigonellae Semen |
- |
| 蒺藜 |
Puncturevine Caltrop Fruit |
Fructus Tribuli |
| 嫩叶九里香 |
Juvenileleaf Common Jasminorange |
Murraya microphylla |
| 薤白 |
bulb of longstamen onion |
Bulbus Allii Macrostemi |
| 远东九里香 |
Siamense Common Jasminorange |
Murraya siamensis |
| 知母 |
rhizome of Common Amarrhe |
Rhizoma Anemarrhee |
7. 相关靶点
8. 相关疾病
