3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
1.7548 -1.5194 0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 -0.7575 -0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5369 -1.5754 0.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1358 -1.7002 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 1.7990 -0.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7893 -1.9762 0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 0.2366 -0.9846 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.8734 0.8896 -0.7305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3991 0.0228 -0.6986 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0932 0.5354 0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1076 1.7434 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -1.1634 0.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6137 1.8997 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6681 0.7624 -0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1856 -1.1130 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5474 0.5733 -0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3153 -2.3964 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 -2.2481 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5108 -0.3988 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4382 1.3184 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 1.6335 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7912 0.6903 0.3774 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8458 -0.4413 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4005 -0.7254 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7264 0.7690 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7837 0.5812 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0234 0.1502 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8659 -1.2331 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3388 0.8037 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7837 2.8399 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 1.5948 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 -0.3634 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9574 -0.1800 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 2.7153 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 1.2358 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0615 -0.9036 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 2.1457 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 2.7025 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 1.3845 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5509 -1.1593 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 -1.3176 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6496 0.9942 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -3.2394 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1880 -2.6974 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 -3.1888 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 -2.1626 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4376 2.4011 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 1.1225 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9674 1.1382 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 2.6403 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 1.8748 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2534 1.1391 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3159 0.2436 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6898 0.3038 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9110 1.8103 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7265 1.1504 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2838 1.6542 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 0.1016 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 3.7492 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8468 3.0627 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5566 2.6091 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 24 2 0 0 0 0
5 26 1 0 0 0 0
5 30 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S,6R,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
4.2 InChl
InChI=1S/C23H31NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h11-12,14-18H,5-10H2,1-4H3/b21-20-/t11-,12-,14-,15-,16+,17-,18+/m0/s1
4.3 InChlKey
JDGNFRYDHRYXNL-ROHJGGRPSA-N
4.4 Canonical SMILES
CC1CC(OC1=O)C2CCC3N2CCCC4C3C(C(=C5C(=C(C(=O)O5)C)OC)O4)C
4.5 lsomeric SMILES
C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)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 |
| 百部 |
Root of Japanese Stemo |
Radix Stemoe |
| 白前 |
Cynchum root |
Rhizoma cynchi stauntonii |
| 白术 |
rhizome of Largehead Atractylodes |
Rhizoma Atractylodis macrocephalae |
| 百步穿杨 |
Kerri Stemona |
Stemona kerrii |
| 苏木 |
Sappan Caesalpinia |
Caesalpinia sappan |
| 制百部 |
Prepared Root of Japanese Stemona |
Radix Stemonae Preparata |
| 炙穿山甲 |
Prepared Anteater scales |
Squama Manitis Praeparata |
| 直立百部 |
Sessile Stemona |
Stemona sessilifolia |
7. 相关靶点
8. 相关疾病
