3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 94 0 1 0 0 0 0 0999 V2000
0.7224 -0.8698 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 -3.7407 -0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 -4.6313 -0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 -2.0353 2.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6665 4.1411 -0.7772 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5160 6.4469 0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0469 1.7925 -0.8106 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.8426 -3.0931 -0.5931 N 0 0 1 0 0 0 0 0 0 0 0 0
2.8452 0.9991 -0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0690 -1.8451 -0.8018 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0753 -0.5094 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2328 1.3521 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 -1.0257 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 -0.1180 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 -1.9626 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 1.5398 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1070 -3.3444 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 -2.6423 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8199 -3.4402 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 -0.5499 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 -1.4100 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5697 -1.3962 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 1.8267 -2.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5849 -2.4134 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 -1.4648 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 2.8520 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 -2.6570 1.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 -2.7923 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0732 -3.1471 -1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 0.7402 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 -3.2897 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 -2.0490 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 2.8635 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 4.0606 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6926 1.2596 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6878 1.4233 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 4.0611 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 5.2596 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 3.0441 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 2.4116 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9145 2.5791 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1282 5.2623 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8856 -4.1568 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7513 -5.2843 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 -0.9243 2.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 6.8773 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 1.1605 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 -1.7914 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 1.5215 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0959 1.9802 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2896 -0.4337 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0891 -0.2310 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 1.6131 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 0.8501 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6527 -4.2895 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -2.5739 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -4.4926 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -3.1405 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2184 -0.6267 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7378 -0.4417 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 -0.9038 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 0.8332 -2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1582 2.4385 -2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 2.2986 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5960 -2.8101 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3767 -3.1616 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5090 -4.1513 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 -2.9502 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8300 -2.4362 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 1.9232 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0290 4.0781 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 0.7534 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9785 1.0470 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 6.1921 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 2.7885 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6228 3.0877 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 -4.8428 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 -3.2997 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 -4.6831 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 -5.1698 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5486 -4.8841 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 -6.3494 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 -1.2681 3.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3576 -0.1035 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -0.5869 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8441 7.8276 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1976 6.1475 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 7.0326 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 28 1 0 0 0 0
2 43 1 0 0 0 0
3 31 1 0 0 0 0
3 44 1 0 0 0 0
4 32 1 0 0 0 0
4 45 1 0 0 0 0
5 37 1 0 0 0 0
5 39 1 0 0 0 0
6 42 1 0 0 0 0
6 46 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 47 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 48 1 0 0 0 0
11 13 1 0 0 0 0
11 21 2 0 0 0 0
12 14 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 14 1 0 0 0 0
13 24 2 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 18 1 0 0 0 0
15 22 2 0 0 0 0
16 26 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 19 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 19 1 0 0 0 0
18 27 2 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 30 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 28 1 0 0 0 0
22 25 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 31 1 0 0 0 0
24 65 1 0 0 0 0
25 32 2 0 0 0 0
26 33 2 0 0 0 0
26 34 1 0 0 0 0
27 32 1 0 0 0 0
27 66 1 0 0 0 0
28 31 2 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
33 37 1 0 0 0 0
33 70 1 0 0 0 0
34 38 2 0 0 0 0
34 71 1 0 0 0 0
35 40 1 0 0 0 0
35 72 1 0 0 0 0
36 41 2 0 0 0 0
36 73 1 0 0 0 0
37 42 2 0 0 0 0
38 42 1 0 0 0 0
38 74 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
46 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
4.2 InChl
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1
4.3 InChlKey
WVTKBKWTSCPRNU-XZWHSSHBSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
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 |
| 白药子 |
Radix Stephaniae Cepharanthae. |
- |
| 防己 |
Root of Fourstamen Stephania |
Radix Stephaniae Tetrandrae |
7. 相关靶点
8. 相关疾病
